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

C28H27NO5 — CID 54733343

IUPAC2-[4-[(3-butyl-4-hydroxy-7-methoxy-2-oxoquinolin-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1c(O)c2ccc(OC)cc2n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c1=O
InChIInChI=1S/C28H27NO5/c1-3-4-7-24-26(30)23-15-14-20(34-2)16-25(23)29(27(24)31)17-18-10-12-19(13-11-18)21-8-5-6-9-22(21)28(32)33/h5-6,8-16,30H,3-4,7,17H2,1-2H3,(H,32,33)
InChIKeyCCKXYWFTVIOSKT-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.47
Rot. Bonds8

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

2-[4-[(3-butyl-4-hydroxy-7-methoxy-2-oxoquinolin-1-yl)methyl]phenyl]benzoic acid (PubChem CID 54733343) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[4-[(3-butyl-4-hydroxy-7-methoxy-2-oxoquinolin-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(3-butyl-4-hydroxy-7-methoxy-2-oxoquinolin-1-yl)methyl]phenyl]benzoic acid
PubChem CID54733343
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name2-[4-[(3-butyl-4-hydroxy-7-methoxy-2-oxoquinolin-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1c(O)c2ccc(OC)cc2n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c1=O
InChIInChI=1S/C28H27NO5/c1-3-4-7-24-26(30)23-15-14-20(34-2)16-25(23)29(27(24)31)17-18-10-12-19(13-11-18)21-8-5-6-9-22(21)28(32)33/h5-6,8-16,30H,3-4,7,17H2,1-2H3,(H,32,33)
InChIKeyCCKXYWFTVIOSKT-UHFFFAOYSA-N
XLogP5.47
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(3-butyl-4-hydroxy-7-methoxy-2-oxoquinolin-1-yl)methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[[3-(aminomethyl)-6-butyl-2-oxo-1-pyridinyl]methyl]phenyl]benzoic acid
CID 59830904
2-[4-[(2-butyl-6-phenylmethoxybenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 57265953
2-[4-[(3-acetamido-6-butyl-4-hydroxy-2-oxo-1-pyridinyl)methyl]phenyl]benzoic acid
CID 67870795
2-[4-[[5-butyl-4-(dimethoxymethyl)-3-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741017
2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 10815565
2-[4-[(3-benzyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740080
2-[4-[(5-butyl-4-methyl-2-oxo-3-pentanoylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740351
2-[4-[(3-butan-2-yl-5-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740399
2-[4-[[2-butyl-6-(2-hydroxyethyl)-5-methyl-4,7-dioxobenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 22419125
2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 67024372
2-[4-[[3-butyl-5-oxo-1-(2-phenylethyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 90812924
2-[4-[[5-butyl-4-(fluoromethyl)-2-oxo-3-pentylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741148

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-butyl-4-hydroxy-7-methoxy-2-oxoquinolin-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(3-butyl-4-hydroxy-7-methoxy-2-oxoquinolin-1-yl)methyl]phenyl]benzoic acid (CID 54733343) is 2-[4-[(3-butyl-4-hydroxy-7-methoxy-2-oxoquinolin-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(3-butyl-4-hydroxy-7-methoxy-2-oxoquinolin-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(3-butyl-4-hydroxy-7-methoxy-2-oxoquinolin-1-yl)methyl]phenyl]benzoic acid is CCCCc1c(O)c2ccc(OC)cc2n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c1=O.
What is the InChIKey of 2-[4-[(3-butyl-4-hydroxy-7-methoxy-2-oxoquinolin-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is CCKXYWFTVIOSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5/c1-3-4-7-24-26(30)23-15-14-20(34-2)16-25(23)29(27(24)31)17-18-10-12-19(13-11-18)21-8-5-6-9-22(21)28(32)33/h5-6,8-16,30H,3-4,7,17H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-[(3-butyl-4-hydroxy-7-methoxy-2-oxoquinolin-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(3-butyl-4-hydroxy-7-methoxy-2-oxoquinolin-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 457.53 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-butyl-4-hydroxy-7-methoxy-2-oxoquinolin-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 54733343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).