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

C24H26N2O4 — CID 19740461

IUPAC2-[4-[(4-methyl-2-oxo-3-propanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCc1c(C)n(C(=O)CC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H26N2O4/c1-4-8-21-16(3)26(22(27)5-2)24(30)25(21)15-17-11-13-18(14-12-17)19-9-6-7-10-20(19)23(28)29/h6-7,9-14H,4-5,8,15H2,1-3H3,(H,28,29)
InChIKeyUAUWAVHFRBPTLG-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.37
Rot. Bonds7

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

2-[4-[(4-methyl-2-oxo-3-propanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 19740461) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[4-[(4-methyl-2-oxo-3-propanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(4-methyl-2-oxo-3-propanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID19740461
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name2-[4-[(4-methyl-2-oxo-3-propanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCc1c(C)n(C(=O)CC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H26N2O4/c1-4-8-21-16(3)26(22(27)5-2)24(30)25(21)15-17-11-13-18(14-12-17)19-9-6-7-10-20(19)23(28)29/h6-7,9-14H,4-5,8,15H2,1-3H3,(H,28,29)
InChIKeyUAUWAVHFRBPTLG-UHFFFAOYSA-N
XLogP4.37
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(cyclohexanecarbonyl)-4-methyl-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740122
2-[4-[(4-chloro-2-oxo-3-pentanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741572
2-[4-[[5-butyl-2-oxo-3-propanoyl-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741584
2-[4-[(3-cyclohexyl-4-methyl-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740525
2-[4-[[3-(2-cyclohexylacetyl)-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740683
2-[4-[[5-(3-methylbutyl)-2-oxo-3-propanoyl-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740626
2-[4-[(3-butyl-4-chloro-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741513
2-[4-[[4-(difluoromethyl)-3-(2-methylpropyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19739987
2-[4-[[4-(fluoromethyl)-2-oxo-3-(2-phenylethyl)-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741018
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methyl-2-oxo-3-propanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(4-methyl-2-oxo-3-propanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid (CID 19740461) is 2-[4-[(4-methyl-2-oxo-3-propanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(4-methyl-2-oxo-3-propanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(4-methyl-2-oxo-3-propanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid is CCCc1c(C)n(C(=O)CC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(4-methyl-2-oxo-3-propanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is UAUWAVHFRBPTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-4-8-21-16(3)26(22(27)5-2)24(30)25(21)15-17-11-13-18(14-12-17)19-9-6-7-10-20(19)23(28)29/h6-7,9-14H,4-5,8,15H2,1-3H3,(H,28,29).
What are the key properties of 2-[4-[(4-methyl-2-oxo-3-propanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(4-methyl-2-oxo-3-propanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 406.48 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methyl-2-oxo-3-propanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 19740461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).