2-[4-[(3-butyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]phenyl]benzoic acid

C27H29NO3 — CID 19595334

IUPAC2-[4-[(3-butyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1cn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2c(c1=O)CCCC2
InChIInChI=1S/C27H29NO3/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/h4-5,9-10,13-16,18H,2-3,6-8,11-12,17H2,1H3,(H,30,31)
InChIKeyIQKWVHBPOLEPNS-UHFFFAOYSA-N
MW415.53 g/mol
LogP5.48
Rot. Bonds7

About 2-[4-[(3-butyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]phenyl]benzoic acid

2-[4-[(3-butyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]phenyl]benzoic acid (PubChem CID 19595334) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is 2-[4-[(3-butyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(3-butyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]phenyl]benzoic acid
PubChem CID19595334
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name2-[4-[(3-butyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1cn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2c(c1=O)CCCC2
InChIInChI=1S/C27H29NO3/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/h4-5,9-10,13-16,18H,2-3,6-8,11-12,17H2,1H3,(H,30,31)
InChIKeyIQKWVHBPOLEPNS-UHFFFAOYSA-N
XLogP5.48
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(3-butyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-butyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(3-butyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]phenyl]benzoic acid (CID 19595334) is 2-[4-[(3-butyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(3-butyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(3-butyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]phenyl]benzoic acid is CCCCc1cn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2c(c1=O)CCCC2.
What is the InChIKey of 2-[4-[(3-butyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is IQKWVHBPOLEPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3/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/h4-5,9-10,13-16,18H,2-3,6-8,11-12,17H2,1H3,(H,30,31).
What are the key properties of 2-[4-[(3-butyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(3-butyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 415.53 g/mol, XLogP of 5.48, 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-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 19595334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).