2-[4-[[5-but-3-ynyl-3-(2-cyclohexylethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid

C29H32N2O3 — CID 19910682

IUPAC2-[4-[[5-but-3-ynyl-3-(2-cyclohexylethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESC#CCCc1cn(CCC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H32N2O3/c1-2-3-11-25-21-30(19-18-22-9-5-4-6-10-22)29(34)31(25)20-23-14-16-24(17-15-23)26-12-7-8-13-27(26)28(32)33/h1,7-8,12-17,21-22H,3-6,9-11,18-20H2,(H,32,33)
InChIKeyJDUBNFXYKKYONL-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.60
Rot. Bonds9

About 2-[4-[[5-but-3-ynyl-3-(2-cyclohexylethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-but-3-ynyl-3-(2-cyclohexylethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19910682) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-[4-[[5-but-3-ynyl-3-(2-cyclohexylethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-but-3-ynyl-3-(2-cyclohexylethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID19910682
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name2-[4-[[5-but-3-ynyl-3-(2-cyclohexylethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESC#CCCc1cn(CCC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H32N2O3/c1-2-3-11-25-21-30(19-18-22-9-5-4-6-10-22)29(34)31(25)20-23-14-16-24(17-15-23)26-12-7-8-13-27(26)28(32)33/h1,7-8,12-17,21-22H,3-6,9-11,18-20H2,(H,32,33)
InChIKeyJDUBNFXYKKYONL-UHFFFAOYSA-N
XLogP5.60
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-but-3-ynyl-3-(2-cyclohexylethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-but-3-ynyl-3-(2-cyclohexylethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (CID 19910682) is 2-[4-[[5-but-3-ynyl-3-(2-cyclohexylethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-but-3-ynyl-3-(2-cyclohexylethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-but-3-ynyl-3-(2-cyclohexylethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is C#CCCc1cn(CCC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[5-but-3-ynyl-3-(2-cyclohexylethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is JDUBNFXYKKYONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-2-3-11-25-21-30(19-18-22-9-5-4-6-10-22)29(34)31(25)20-23-14-16-24(17-15-23)26-12-7-8-13-27(26)28(32)33/h1,7-8,12-17,21-22H,3-6,9-11,18-20H2,(H,32,33).
What are the key properties of 2-[4-[[5-but-3-ynyl-3-(2-cyclohexylethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-but-3-ynyl-3-(2-cyclohexylethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 456.59 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-but-3-ynyl-3-(2-cyclohexylethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19910682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).