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

C27H30N2O3 — CID 19422646

IUPAC2-[4-[(2-butyl-4,4-dicyclopropyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCC1=NC(C2CC2)(C2CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H30N2O3/c1-2-3-8-24-28-27(20-13-14-20,21-15-16-21)26(32)29(24)17-18-9-11-19(12-10-18)22-6-4-5-7-23(22)25(30)31/h4-7,9-12,20-21H,2-3,8,13-17H2,1H3,(H,30,31)
InChIKeyFQVWHIPNXPBODO-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.54
Rot. Bonds9

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

2-[4-[(2-butyl-4,4-dicyclopropyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 19422646) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4,4-dicyclopropyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-4,4-dicyclopropyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID19422646
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name2-[4-[(2-butyl-4,4-dicyclopropyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCC1=NC(C2CC2)(C2CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H30N2O3/c1-2-3-8-24-28-27(20-13-14-20,21-15-16-21)26(32)29(24)17-18-9-11-19(12-10-18)22-6-4-5-7-23(22)25(30)31/h4-7,9-12,20-21H,2-3,8,13-17H2,1H3,(H,30,31)
InChIKeyFQVWHIPNXPBODO-UHFFFAOYSA-N
XLogP5.54
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.54
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-4,4-dicyclopropyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-butyl-4,4-dicyclopropyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid (CID 19422646) is 2-[4-[(2-butyl-4,4-dicyclopropyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-butyl-4,4-dicyclopropyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-butyl-4,4-dicyclopropyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid is CCCCC1=NC(C2CC2)(C2CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-butyl-4,4-dicyclopropyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is FQVWHIPNXPBODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-2-3-8-24-28-27(20-13-14-20,21-15-16-21)26(32)29(24)17-18-9-11-19(12-10-18)22-6-4-5-7-23(22)25(30)31/h4-7,9-12,20-21H,2-3,8,13-17H2,1H3,(H,30,31).
What are the key properties of 2-[4-[(2-butyl-4,4-dicyclopropyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-butyl-4,4-dicyclopropyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 430.55 g/mol, XLogP of 5.54, 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-4,4-dicyclopropyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 19422646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).