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

C24H27FN2O3 — CID 19741026

IUPAC2-[4-[[3-ethyl-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCn1c(F)c(CCC(C)C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c1=O
InChIInChI=1S/C24H27FN2O3/c1-4-26-22(25)21(14-9-16(2)3)27(24(26)30)15-17-10-12-18(13-11-17)19-7-5-6-8-20(19)23(28)29/h5-8,10-13,16H,4,9,14-15H2,1-3H3,(H,28,29)
InChIKeyDDTFHKSBISXOQX-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.81
Rot. Bonds8

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

2-[4-[[3-ethyl-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19741026) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is 2-[4-[[3-ethyl-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[3-ethyl-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID19741026
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name2-[4-[[3-ethyl-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCn1c(F)c(CCC(C)C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c1=O
InChIInChI=1S/C24H27FN2O3/c1-4-26-22(25)21(14-9-16(2)3)27(24(26)30)15-17-10-12-18(13-11-17)19-7-5-6-8-20(19)23(28)29/h5-8,10-13,16H,4,9,14-15H2,1-3H3,(H,28,29)
InChIKeyDDTFHKSBISXOQX-UHFFFAOYSA-N
XLogP4.81
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[4-fluoro-5-(3-methylbutyl)-2-oxo-3-propan-2-ylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740715
2-[4-[[3-ethyl-4-formyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740128
2-[4-[(3-benzyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740080
2-[4-[[3-(cyclohexanecarbonyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740089
1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-methylbutyl)-2-oxo-3-phenylimidazole-4-carboxylic acid
CID 67876639
2-[4-[[5-(3-methylbutyl)-2-oxo-3-propanoyl-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740626
2-[4-[[3-tert-butyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741624
2-[4-[[3-benzoyl-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740494
2-[4-[[4-chloro-5-(3-methylbutyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741617
2-[4-[[3-(3-methylbutyl)-5-oxo-1-propyl-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 90758073
2-[4-[[3-(cyclohexylmethyl)-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740203
2-[4-[[4-(difluoromethyl)-3-(2-methylpropyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19739987

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-ethyl-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[3-ethyl-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (CID 19741026) is 2-[4-[[3-ethyl-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[3-ethyl-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[3-ethyl-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is CCn1c(F)c(CCC(C)C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c1=O.
What is the InChIKey of 2-[4-[[3-ethyl-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is DDTFHKSBISXOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-4-26-22(25)21(14-9-16(2)3)27(24(26)30)15-17-10-12-18(13-11-17)19-7-5-6-8-20(19)23(28)29/h5-8,10-13,16H,4,9,14-15H2,1-3H3,(H,28,29).
What are the key properties of 2-[4-[[3-ethyl-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[3-ethyl-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 410.49 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-ethyl-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19741026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).