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

C27H34N2O3 — CID 19741624

IUPAC2-[4-[[3-tert-butyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(CCC(C)C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c(=O)n1C(C)(C)C
InChIInChI=1S/C27H34N2O3/c1-18(2)11-16-24-19(3)29(27(4,5)6)26(32)28(24)17-20-12-14-21(15-13-20)22-9-7-8-10-23(22)25(30)31/h7-10,12-15,18H,11,16-17H2,1-6H3,(H,30,31)
InChIKeyXMLMXAQRNAMSOU-UHFFFAOYSA-N
MW434.58 g/mol
LogP5.72
Rot. Bonds7

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

2-[4-[[3-tert-butyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19741624) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 2-[4-[[3-tert-butyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[3-tert-butyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID19741624
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name2-[4-[[3-tert-butyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(CCC(C)C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c(=O)n1C(C)(C)C
InChIInChI=1S/C27H34N2O3/c1-18(2)11-16-24-19(3)29(27(4,5)6)26(32)28(24)17-20-12-14-21(15-13-20)22-9-7-8-10-23(22)25(30)31/h7-10,12-15,18H,11,16-17H2,1-6H3,(H,30,31)
InChIKeyXMLMXAQRNAMSOU-UHFFFAOYSA-N
XLogP5.72
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[3-tert-butyl-4-(dimethoxymethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741344
2-[4-[[3-cyclohexyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740980
1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-methylbutyl)-2-oxo-3-phenylimidazole-4-carboxylic acid
CID 67876639
2-[4-[[3-ethyl-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741026
2-[4-[[4-fluoro-5-(3-methylbutyl)-2-oxo-3-propan-2-ylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740715
2-[4-[[3-(2-cyclohexylacetyl)-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740683
2-[4-[[3-ethyl-4-formyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740128
2-[4-[[4-chloro-5-(3-methylbutyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741617
2-[4-[[5-(3-methylbutyl)-2-oxo-3-propanoyl-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740626
2-[4-[[3-benzoyl-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740494
2-[4-[(4-methyl-2-oxo-3-propanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740461
2-[4-[(5-butan-2-yl-3-tert-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740110

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-tert-butyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[3-tert-butyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (CID 19741624) is 2-[4-[[3-tert-butyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[3-tert-butyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[3-tert-butyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is Cc1c(CCC(C)C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c(=O)n1C(C)(C)C.
What is the InChIKey of 2-[4-[[3-tert-butyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is XMLMXAQRNAMSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-18(2)11-16-24-19(3)29(27(4,5)6)26(32)28(24)17-20-12-14-21(15-13-20)22-9-7-8-10-23(22)25(30)31/h7-10,12-15,18H,11,16-17H2,1-6H3,(H,30,31).
What are the key properties of 2-[4-[[3-tert-butyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[3-tert-butyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 434.58 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-tert-butyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19741624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).