2-[4-[(3-butyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid

C27H25NO3 — CID 19608496

IUPAC2-[4-[(3-butyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1cn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccccc2c1=O
InChIInChI=1S/C27H25NO3/c1-2-3-8-21-18-28(25-12-7-6-11-24(25)26(21)29)17-19-13-15-20(16-14-19)22-9-4-5-10-23(22)27(30)31/h4-7,9-16,18H,2-3,8,17H2,1H3,(H,30,31)
InChIKeyKCMCHXKIEAFWAH-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.76
Rot. Bonds7

About 2-[4-[(3-butyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid

2-[4-[(3-butyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid (PubChem CID 19608496) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[4-[(3-butyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(3-butyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid
PubChem CID19608496
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Name2-[4-[(3-butyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1cn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccccc2c1=O
InChIInChI=1S/C27H25NO3/c1-2-3-8-21-18-28(25-12-7-6-11-24(25)26(21)29)17-19-13-15-20(16-14-19)22-9-4-5-10-23(22)27(30)31/h4-7,9-16,18H,2-3,8,17H2,1H3,(H,30,31)
InChIKeyKCMCHXKIEAFWAH-UHFFFAOYSA-N
XLogP5.76
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-butyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(3-butyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid (CID 19608496) is 2-[4-[(3-butyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(3-butyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(3-butyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid is CCCCc1cn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccccc2c1=O.
What is the InChIKey of 2-[4-[(3-butyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is KCMCHXKIEAFWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3/c1-2-3-8-21-18-28(25-12-7-6-11-24(25)26(21)29)17-19-13-15-20(16-14-19)22-9-4-5-10-23(22)27(30)31/h4-7,9-16,18H,2-3,8,17H2,1H3,(H,30,31).
What are the key properties of 2-[4-[(3-butyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(3-butyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 411.50 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-butyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 19608496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).