2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]pentanoic acid

• ChemBase ID: 190691
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NC(C(=O)O)CCC)cc3)CCCC2
• Canonical SMILES: CCCC(C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C20H23NO6/c1-2-5-16(19(23)24)21-18(22)11-26-12-8-9-14-13-6-3-4-7-15(13)20(25)27-17(14)10-12/h8-10,16H,2-7,11H2,1H3,(H,21,22)(H,23,24)
• InChIKey: XSPWYPLOZXECSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]pentanoic acid
• IUPAC Traditional name: 2-[2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164246601
• PubChem CID: 3502882

CALCULATED PROPERTIES

• Acid pKa: 3.3309548
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.50116014
• LogD (pH = 7.4): -0.76475936
• Log P: 2.6546001
• Molar Refractivity: 96.5577 cm^3
• Polarizability: 37.68478 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds