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

C28H31NO3 — CID 19595325

IUPAC2-[4-[(3-butyl-6-methyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1cn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2c(c1=O)CC(C)CC2
InChIInChI=1S/C28H31NO3/c1-3-4-7-22-18-29(26-15-10-19(2)16-25(26)27(22)30)17-20-11-13-21(14-12-20)23-8-5-6-9-24(23)28(31)32/h5-6,8-9,11-14,18-19H,3-4,7,10,15-17H2,1-2H3,(H,31,32)
InChIKeyLTWNFUYWGJUMEY-UHFFFAOYSA-N
MW429.56 g/mol
LogP5.73
Rot. Bonds7

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

2-[4-[(3-butyl-6-methyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]phenyl]benzoic acid (PubChem CID 19595325) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-[4-[(3-butyl-6-methyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(3-butyl-6-methyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]phenyl]benzoic acid
PubChem CID19595325
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Name2-[4-[(3-butyl-6-methyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1cn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2c(c1=O)CC(C)CC2
InChIInChI=1S/C28H31NO3/c1-3-4-7-22-18-29(26-15-10-19(2)16-25(26)27(22)30)17-20-11-13-21(14-12-20)23-8-5-6-9-24(23)28(31)32/h5-6,8-9,11-14,18-19H,3-4,7,10,15-17H2,1-2H3,(H,31,32)
InChIKeyLTWNFUYWGJUMEY-UHFFFAOYSA-N
XLogP5.73
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.73
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-6-methyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(3-butyl-6-methyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]phenyl]benzoic acid (CID 19595325) is 2-[4-[(3-butyl-6-methyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(3-butyl-6-methyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(3-butyl-6-methyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]phenyl]benzoic acid is CCCCc1cn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2c(c1=O)CC(C)CC2.
What is the InChIKey of 2-[4-[(3-butyl-6-methyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is LTWNFUYWGJUMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO3/c1-3-4-7-22-18-29(26-15-10-19(2)16-25(26)27(22)30)17-20-11-13-21(14-12-20)23-8-5-6-9-24(23)28(31)32/h5-6,8-9,11-14,18-19H,3-4,7,10,15-17H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-[(3-butyl-6-methyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(3-butyl-6-methyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 429.56 g/mol, XLogP of 5.73, 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-6-methyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 19595325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).