2-[4-[(3-benzyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid

C28H27FN2O3 — CID 19740080

IUPAC2-[4-[(3-benzyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1c(F)n(Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C28H27FN2O3/c1-2-3-13-25-26(29)31(19-20-9-5-4-6-10-20)28(34)30(25)18-21-14-16-22(17-15-21)23-11-7-8-12-24(23)27(32)33/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,32,33)
InChIKeyMPJVYMWPFOESSQ-UHFFFAOYSA-N
MW458.53 g/mol
LogP5.59
Rot. Bonds9

About 2-[4-[(3-benzyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(3-benzyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 19740080) has the molecular formula C28H27FN2O3 and a molecular weight of 458.53 g/mol. Its IUPAC name is 2-[4-[(3-benzyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(3-benzyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID19740080
Molecular FormulaC28H27FN2O3
Molecular Weight458.53 g/mol
Exact Mass458.20
IUPAC Name2-[4-[(3-benzyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1c(F)n(Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C28H27FN2O3/c1-2-3-13-25-26(29)31(19-20-9-5-4-6-10-20)28(34)30(25)18-21-14-16-22(17-15-21)23-11-7-8-12-24(23)27(32)33/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,32,33)
InChIKeyMPJVYMWPFOESSQ-UHFFFAOYSA-N
XLogP5.59
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(3-benzyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[(3-benzoyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741100
2-[4-[[5-butyl-4-(fluoromethyl)-2-oxo-3-pentylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741148
2-[4-[(5-butyl-3-cyclohexyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741614
2-[4-[[3-ethyl-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741026
2-[4-[(5-butyl-4-methyl-2-oxo-3-pentanoylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740351
2-[4-[[3-benzoyl-5-butyl-4-(fluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740119
2-[4-[(3-butyl-4-chloro-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741513
2-[4-[[5-butyl-2-oxo-3-propanoyl-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741584
2-[4-[[4-(fluoromethyl)-2-oxo-3-(2-phenylethyl)-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741018
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-(dimethoxymethyl)-3-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741017
2-[4-[[4-fluoro-5-(3-methylbutyl)-2-oxo-3-propan-2-ylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740715

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-benzyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(3-benzyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid (CID 19740080) is 2-[4-[(3-benzyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(3-benzyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(3-benzyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid is CCCCc1c(F)n(Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(3-benzyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is MPJVYMWPFOESSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O3/c1-2-3-13-25-26(29)31(19-20-9-5-4-6-10-20)28(34)30(25)18-21-14-16-22(17-15-21)23-11-7-8-12-24(23)27(32)33/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,32,33).
What are the key properties of 2-[4-[(3-benzyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(3-benzyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 458.53 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-benzyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 19740080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).