2-[4-[(3-butyl-4-chloro-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid

C24H27ClN2O3 — CID 19741513

IUPAC2-[4-[(3-butyl-4-chloro-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCn1c(Cl)c(CCC)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c1=O
InChIInChI=1S/C24H27ClN2O3/c1-3-5-15-26-22(25)21(8-4-2)27(24(26)30)16-17-11-13-18(14-12-17)19-9-6-7-10-20(19)23(28)29/h6-7,9-14H,3-5,8,15-16H2,1-2H3,(H,28,29)
InChIKeyXFGOKBUWQTUAFQ-UHFFFAOYSA-N
MW426.94 g/mol
LogP5.47
Rot. Bonds9

About 2-[4-[(3-butyl-4-chloro-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(3-butyl-4-chloro-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 19741513) has the molecular formula C24H27ClN2O3 and a molecular weight of 426.94 g/mol. Its IUPAC name is 2-[4-[(3-butyl-4-chloro-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(3-butyl-4-chloro-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID19741513
Molecular FormulaC24H27ClN2O3
Molecular Weight426.94 g/mol
Exact Mass426.17
IUPAC Name2-[4-[(3-butyl-4-chloro-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCn1c(Cl)c(CCC)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c1=O
InChIInChI=1S/C24H27ClN2O3/c1-3-5-15-26-22(25)21(8-4-2)27(24(26)30)16-17-11-13-18(14-12-17)19-9-6-7-10-20(19)23(28)29/h6-7,9-14H,3-5,8,15-16H2,1-2H3,(H,28,29)
InChIKeyXFGOKBUWQTUAFQ-UHFFFAOYSA-N
XLogP5.47
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.94
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(3-butyl-4-chloro-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[(4-chloro-2-oxo-3-pentanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741572
2-[4-[[5-butyl-4-(fluoromethyl)-2-oxo-3-pentylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741148
2-[4-[(3-benzyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740080
2-[4-[[4-(fluoromethyl)-2-oxo-3-(2-phenylethyl)-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741018
2-[4-[(4-methyl-2-oxo-3-propanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740461
2-[4-[[4-(difluoromethyl)-3-(2-methylpropyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19739987
2-[4-[(5-butyl-4-methyl-2-oxo-3-pentanoylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740351
2-[4-[[4-(difluoromethyl)-2-oxo-3-phenyl-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741430
2-[4-[[4-(difluoromethyl)-2-oxo-3-propan-2-yl-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741487
1-butyl-5-chloro-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one
CID 18384510
2-[4-[(3-cyclohexyl-4-methyl-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740525
2-[4-[(3-benzoyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741100

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-butyl-4-chloro-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(3-butyl-4-chloro-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid (CID 19741513) is 2-[4-[(3-butyl-4-chloro-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(3-butyl-4-chloro-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(3-butyl-4-chloro-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid is CCCCn1c(Cl)c(CCC)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c1=O.
What is the InChIKey of 2-[4-[(3-butyl-4-chloro-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is XFGOKBUWQTUAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O3/c1-3-5-15-26-22(25)21(8-4-2)27(24(26)30)16-17-11-13-18(14-12-17)19-9-6-7-10-20(19)23(28)29/h6-7,9-14H,3-5,8,15-16H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[(3-butyl-4-chloro-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(3-butyl-4-chloro-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 426.94 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-butyl-4-chloro-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 19741513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).