2-[4-[(3-benzyl-7-ethoxy-4-hydroxy-2-oxoquinolin-1-yl)methyl]phenyl]benzoic acid

C32H27NO5 — CID 54733346

IUPAC2-[4-[(3-benzyl-7-ethoxy-4-hydroxy-2-oxoquinolin-1-yl)methyl]phenyl]benzoic acid
SMILESCCOc1ccc2c(O)c(Cc3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1
InChIInChI=1S/C32H27NO5/c1-2-38-24-16-17-27-29(19-24)33(31(35)28(30(27)34)18-21-8-4-3-5-9-21)20-22-12-14-23(15-13-22)25-10-6-7-11-26(25)32(36)37/h3-17,19,34H,2,18,20H2,1H3,(H,36,37)
InChIKeyMVYPXIGDQNICKK-UHFFFAOYSA-N
MW505.57 g/mol
LogP6.11
Rot. Bonds8

About 2-[4-[(3-benzyl-7-ethoxy-4-hydroxy-2-oxoquinolin-1-yl)methyl]phenyl]benzoic acid

2-[4-[(3-benzyl-7-ethoxy-4-hydroxy-2-oxoquinolin-1-yl)methyl]phenyl]benzoic acid (PubChem CID 54733346) has the molecular formula C32H27NO5 and a molecular weight of 505.57 g/mol. Its IUPAC name is 2-[4-[(3-benzyl-7-ethoxy-4-hydroxy-2-oxoquinolin-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(3-benzyl-7-ethoxy-4-hydroxy-2-oxoquinolin-1-yl)methyl]phenyl]benzoic acid
PubChem CID54733346
Molecular FormulaC32H27NO5
Molecular Weight505.57 g/mol
Exact Mass505.19
IUPAC Name2-[4-[(3-benzyl-7-ethoxy-4-hydroxy-2-oxoquinolin-1-yl)methyl]phenyl]benzoic acid
SMILESCCOc1ccc2c(O)c(Cc3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1
InChIInChI=1S/C32H27NO5/c1-2-38-24-16-17-27-29(19-24)33(31(35)28(30(27)34)18-21-8-4-3-5-9-21)20-22-12-14-23(15-13-22)25-10-6-7-11-26(25)32(36)37/h3-17,19,34H,2,18,20H2,1H3,(H,36,37)
InChIKeyMVYPXIGDQNICKK-UHFFFAOYSA-N
XLogP6.11
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-benzyl-7-ethoxy-4-hydroxy-2-oxoquinolin-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(3-benzyl-7-ethoxy-4-hydroxy-2-oxoquinolin-1-yl)methyl]phenyl]benzoic acid (CID 54733346) is 2-[4-[(3-benzyl-7-ethoxy-4-hydroxy-2-oxoquinolin-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(3-benzyl-7-ethoxy-4-hydroxy-2-oxoquinolin-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(3-benzyl-7-ethoxy-4-hydroxy-2-oxoquinolin-1-yl)methyl]phenyl]benzoic acid is CCOc1ccc2c(O)c(Cc3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1.
What is the InChIKey of 2-[4-[(3-benzyl-7-ethoxy-4-hydroxy-2-oxoquinolin-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is MVYPXIGDQNICKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27NO5/c1-2-38-24-16-17-27-29(19-24)33(31(35)28(30(27)34)18-21-8-4-3-5-9-21)20-22-12-14-23(15-13-22)25-10-6-7-11-26(25)32(36)37/h3-17,19,34H,2,18,20H2,1H3,(H,36,37).
What are the key properties of 2-[4-[(3-benzyl-7-ethoxy-4-hydroxy-2-oxoquinolin-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(3-benzyl-7-ethoxy-4-hydroxy-2-oxoquinolin-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 505.57 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-benzyl-7-ethoxy-4-hydroxy-2-oxoquinolin-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 54733346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).