2-[4-[2-oxo-2-(4-phenyl-2-propyl-1H-imidazol-5-yl)ethyl]phenyl]benzoic acid

C27H24N2O3 — CID 22443828

IUPAC2-[4-[2-oxo-2-(4-phenyl-2-propyl-1H-imidazol-5-yl)ethyl]phenyl]benzoic acid
SMILESCCCc1nc(-c2ccccc2)c(C(=O)Cc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIInChI=1S/C27H24N2O3/c1-2-8-24-28-25(20-9-4-3-5-10-20)26(29-24)23(30)17-18-13-15-19(16-14-18)21-11-6-7-12-22(21)27(31)32/h3-7,9-16H,2,8,17H2,1H3,(H,28,29)(H,31,32)
InChIKeyMMYACLCTRINCCV-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.82
Rot. Bonds8

About 2-[4-[2-oxo-2-(4-phenyl-2-propyl-1H-imidazol-5-yl)ethyl]phenyl]benzoic acid

2-[4-[2-oxo-2-(4-phenyl-2-propyl-1H-imidazol-5-yl)ethyl]phenyl]benzoic acid (PubChem CID 22443828) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[4-[2-oxo-2-(4-phenyl-2-propyl-1H-imidazol-5-yl)ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-oxo-2-(4-phenyl-2-propyl-1H-imidazol-5-yl)ethyl]phenyl]benzoic acid
PubChem CID22443828
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name2-[4-[2-oxo-2-(4-phenyl-2-propyl-1H-imidazol-5-yl)ethyl]phenyl]benzoic acid
SMILESCCCc1nc(-c2ccccc2)c(C(=O)Cc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIInChI=1S/C27H24N2O3/c1-2-8-24-28-25(20-9-4-3-5-10-20)26(29-24)23(30)17-18-13-15-19(16-14-18)21-11-6-7-12-22(21)27(31)32/h3-7,9-16H,2,8,17H2,1H3,(H,28,29)(H,31,32)
InChIKeyMMYACLCTRINCCV-UHFFFAOYSA-N
XLogP5.82
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-oxo-2-(4-phenyl-2-propyl-1H-imidazol-5-yl)ethyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[2-oxo-2-(4-phenyl-2-propyl-1H-imidazol-5-yl)ethyl]phenyl]benzoic acid (CID 22443828) is 2-[4-[2-oxo-2-(4-phenyl-2-propyl-1H-imidazol-5-yl)ethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[2-oxo-2-(4-phenyl-2-propyl-1H-imidazol-5-yl)ethyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[2-oxo-2-(4-phenyl-2-propyl-1H-imidazol-5-yl)ethyl]phenyl]benzoic acid is CCCc1nc(-c2ccccc2)c(C(=O)Cc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1.
What is the InChIKey of 2-[4-[2-oxo-2-(4-phenyl-2-propyl-1H-imidazol-5-yl)ethyl]phenyl]benzoic acid?
The InChIKey is MMYACLCTRINCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-2-8-24-28-25(20-9-4-3-5-10-20)26(29-24)23(30)17-18-13-15-19(16-14-18)21-11-6-7-12-22(21)27(31)32/h3-7,9-16H,2,8,17H2,1H3,(H,28,29)(H,31,32).
What are the key properties of 2-[4-[2-oxo-2-(4-phenyl-2-propyl-1H-imidazol-5-yl)ethyl]phenyl]benzoic acid?
2-[4-[2-oxo-2-(4-phenyl-2-propyl-1H-imidazol-5-yl)ethyl]phenyl]benzoic acid has a molecular weight of 424.50 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-oxo-2-(4-phenyl-2-propyl-1H-imidazol-5-yl)ethyl]phenyl]benzoic acid is sourced from PubChem (CID 22443828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).