2-[4-[(2-butyl-4-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid

C29H36N2O3 — CID 19422629

IUPAC2-[4-[(2-butyl-4-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCC1=NC(CC)(C2CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H36N2O3/c1-3-5-15-26-30-29(4-2,23-11-7-6-8-12-23)28(34)31(26)20-21-16-18-22(19-17-21)24-13-9-10-14-25(24)27(32)33/h9-10,13-14,16-19,23H,3-8,11-12,15,20H2,1-2H3,(H,32,33)
InChIKeyBBSMJWBAZLIZEK-UHFFFAOYSA-N
MW460.62 g/mol
LogP6.71
Rot. Bonds9

About 2-[4-[(2-butyl-4-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(2-butyl-4-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 19422629) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-4-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID19422629
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name2-[4-[(2-butyl-4-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCC1=NC(CC)(C2CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H36N2O3/c1-3-5-15-26-30-29(4-2,23-11-7-6-8-12-23)28(34)31(26)20-21-16-18-22(19-17-21)24-13-9-10-14-25(24)27(32)33/h9-10,13-14,16-19,23H,3-8,11-12,15,20H2,1-2H3,(H,32,33)
InChIKeyBBSMJWBAZLIZEK-UHFFFAOYSA-N
XLogP6.71
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-4-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-butyl-4-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid (CID 19422629) is 2-[4-[(2-butyl-4-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-butyl-4-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-butyl-4-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid is CCCCC1=NC(CC)(C2CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-butyl-4-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is BBSMJWBAZLIZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-3-5-15-26-30-29(4-2,23-11-7-6-8-12-23)28(34)31(26)20-21-16-18-22(19-17-21)24-13-9-10-14-25(24)27(32)33/h9-10,13-14,16-19,23H,3-8,11-12,15,20H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-[(2-butyl-4-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-butyl-4-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 460.62 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-4-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 19422629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).