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

C25H27ClN2O4 — CID 19741572

IUPAC2-[4-[(4-chloro-2-oxo-3-pentanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCC(=O)n1c(Cl)c(CCC)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c1=O
InChIInChI=1S/C25H27ClN2O4/c1-3-5-11-22(29)28-23(26)21(8-4-2)27(25(28)32)16-17-12-14-18(15-13-17)19-9-6-7-10-20(19)24(30)31/h6-7,9-10,12-15H,3-5,8,11,16H2,1-2H3,(H,30,31)
InChIKeyBKPOBVWJBDHLIG-UHFFFAOYSA-N
MW454.95 g/mol
LogP5.50
Rot. Bonds9

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

2-[4-[(4-chloro-2-oxo-3-pentanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 19741572) has the molecular formula C25H27ClN2O4 and a molecular weight of 454.95 g/mol. Its IUPAC name is 2-[4-[(4-chloro-2-oxo-3-pentanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(4-chloro-2-oxo-3-pentanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID19741572
Molecular FormulaC25H27ClN2O4
Molecular Weight454.95 g/mol
Exact Mass454.17
IUPAC Name2-[4-[(4-chloro-2-oxo-3-pentanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCC(=O)n1c(Cl)c(CCC)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c1=O
InChIInChI=1S/C25H27ClN2O4/c1-3-5-11-22(29)28-23(26)21(8-4-2)27(25(28)32)16-17-12-14-18(15-13-17)19-9-6-7-10-20(19)24(30)31/h6-7,9-10,12-15H,3-5,8,11,16H2,1-2H3,(H,30,31)
InChIKeyBKPOBVWJBDHLIG-UHFFFAOYSA-N
XLogP5.50
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.95
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[4-[(5-butyl-4-methyl-2-oxo-3-pentanoylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740351
2-[4-[(3-butyl-4-chloro-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741513
2-[4-[(4-methyl-2-oxo-3-propanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740461
2-[4-[[4-chloro-5-(3-methylbutyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741617
2-[4-[[5-butyl-2-oxo-3-propanoyl-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741584
2-[4-[(3-benzoyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741100
2-[4-[(3-benzyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740080
2-[4-[[3-(cyclohexanecarbonyl)-4-methyl-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740122
2-[4-[[3-benzoyl-5-butyl-4-(fluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740119
2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(fluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19739991
2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-formyl-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740536
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-[(4-chloro-2-oxo-3-pentanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(4-chloro-2-oxo-3-pentanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid (CID 19741572) is 2-[4-[(4-chloro-2-oxo-3-pentanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(4-chloro-2-oxo-3-pentanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(4-chloro-2-oxo-3-pentanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid is CCCCC(=O)n1c(Cl)c(CCC)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c1=O.
What is the InChIKey of 2-[4-[(4-chloro-2-oxo-3-pentanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is BKPOBVWJBDHLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4/c1-3-5-11-22(29)28-23(26)21(8-4-2)27(25(28)32)16-17-12-14-18(15-13-17)19-9-6-7-10-20(19)24(30)31/h6-7,9-10,12-15H,3-5,8,11,16H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-[(4-chloro-2-oxo-3-pentanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(4-chloro-2-oxo-3-pentanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 454.95 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chloro-2-oxo-3-pentanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 19741572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).