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

C24H26N2O4 — CID 19740831

IUPAC2-[4-[(5-butan-2-yl-2-oxo-3-propanoyl-1H-imidazol-4-yl)methyl]phenyl]benzoic acid
SMILESCCC(=O)n1c(Cc2ccc(-c3ccccc3C(=O)O)cc2)c(C(C)CC)[nH]c1=O
InChIInChI=1S/C24H26N2O4/c1-4-15(3)22-20(26(21(27)5-2)24(30)25-22)14-16-10-12-17(13-11-16)18-8-6-7-9-19(18)23(28)29/h6-13,15H,4-5,14H2,1-3H3,(H,25,30)(H,28,29)
InChIKeyREZSNFTZSFOZML-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.70
Rot. Bonds7

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

2-[4-[(5-butan-2-yl-2-oxo-3-propanoyl-1H-imidazol-4-yl)methyl]phenyl]benzoic acid (PubChem CID 19740831) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[4-[(5-butan-2-yl-2-oxo-3-propanoyl-1H-imidazol-4-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(5-butan-2-yl-2-oxo-3-propanoyl-1H-imidazol-4-yl)methyl]phenyl]benzoic acid
PubChem CID19740831
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name2-[4-[(5-butan-2-yl-2-oxo-3-propanoyl-1H-imidazol-4-yl)methyl]phenyl]benzoic acid
SMILESCCC(=O)n1c(Cc2ccc(-c3ccccc3C(=O)O)cc2)c(C(C)CC)[nH]c1=O
InChIInChI=1S/C24H26N2O4/c1-4-15(3)22-20(26(21(27)5-2)24(30)25-22)14-16-10-12-17(13-11-16)18-8-6-7-9-19(18)23(28)29/h6-13,15H,4-5,14H2,1-3H3,(H,25,30)(H,28,29)
InChIKeyREZSNFTZSFOZML-UHFFFAOYSA-N
XLogP4.70
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(5-butan-2-yl-2-oxo-3-propanoyl-1H-imidazol-4-yl)methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[(4-methyl-2-oxo-3-propanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740461
2-[4-[(3-ethyl-5-hexyl-2-oxo-1H-imidazol-4-yl)methyl]phenyl]benzoic acid
CID 54089277
2-[4-[[4-(difluoromethyl)-3-(2-methylpropyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19739987
2-[4-[(5-butan-2-yl-2-oxo-3-phenylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741568
2-[4-[[3-(2-methylpropyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740518
2-[4-[[5-(3-methylbutyl)-2-oxo-3-propanoyl-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740626
2-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoic acid
CID 19750753
2-[4-[(3-benzoyl-5-butan-2-yl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740799
2-[4-[(5-butan-2-yl-3-tert-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740110
2-[4-[[5-butyl-2-oxo-3-propanoyl-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741584
2-[4-[(3-butan-2-yl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 90751502
2-[4-[[2-(2-methylpropyl)-5-pentanoyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750337

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-butan-2-yl-2-oxo-3-propanoyl-1H-imidazol-4-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(5-butan-2-yl-2-oxo-3-propanoyl-1H-imidazol-4-yl)methyl]phenyl]benzoic acid (CID 19740831) is 2-[4-[(5-butan-2-yl-2-oxo-3-propanoyl-1H-imidazol-4-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(5-butan-2-yl-2-oxo-3-propanoyl-1H-imidazol-4-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(5-butan-2-yl-2-oxo-3-propanoyl-1H-imidazol-4-yl)methyl]phenyl]benzoic acid is CCC(=O)n1c(Cc2ccc(-c3ccccc3C(=O)O)cc2)c(C(C)CC)[nH]c1=O.
What is the InChIKey of 2-[4-[(5-butan-2-yl-2-oxo-3-propanoyl-1H-imidazol-4-yl)methyl]phenyl]benzoic acid?
The InChIKey is REZSNFTZSFOZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-4-15(3)22-20(26(21(27)5-2)24(30)25-22)14-16-10-12-17(13-11-16)18-8-6-7-9-19(18)23(28)29/h6-13,15H,4-5,14H2,1-3H3,(H,25,30)(H,28,29).
What are the key properties of 2-[4-[(5-butan-2-yl-2-oxo-3-propanoyl-1H-imidazol-4-yl)methyl]phenyl]benzoic acid?
2-[4-[(5-butan-2-yl-2-oxo-3-propanoyl-1H-imidazol-4-yl)methyl]phenyl]benzoic acid has a molecular weight of 406.48 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-butan-2-yl-2-oxo-3-propanoyl-1H-imidazol-4-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 19740831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).