3,5-bis(4-chlorophenyl)-3-hydroxy-2-imidazol-1-yl-6,6-dimethylhept-4-enoic acid

C24H24Cl2N2O3 — CID 57250987

IUPAC3,5-bis(4-chlorophenyl)-3-hydroxy-2-imidazol-1-yl-6,6-dimethylhept-4-enoic acid
SMILESCC(C)(C)C(=CC(O)(c1ccc(Cl)cc1)C(C(=O)O)n1ccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H24Cl2N2O3/c1-23(2,3)20(16-4-8-18(25)9-5-16)14-24(31,17-6-10-19(26)11-7-17)21(22(29)30)28-13-12-27-15-28/h4-15,21,31H,1-3H3,(H,29,30)
InChIKeyHBJWHTREWUQHBU-UHFFFAOYSA-N
MW459.37 g/mol
LogP5.83
Rot. Bonds6

About 3,5-bis(4-chlorophenyl)-3-hydroxy-2-imidazol-1-yl-6,6-dimethylhept-4-enoic acid

3,5-bis(4-chlorophenyl)-3-hydroxy-2-imidazol-1-yl-6,6-dimethylhept-4-enoic acid (PubChem CID 57250987) has the molecular formula C24H24Cl2N2O3 and a molecular weight of 459.37 g/mol. Its IUPAC name is 3,5-bis(4-chlorophenyl)-3-hydroxy-2-imidazol-1-yl-6,6-dimethylhept-4-enoic acid.

Molecular Properties

Compound Name3,5-bis(4-chlorophenyl)-3-hydroxy-2-imidazol-1-yl-6,6-dimethylhept-4-enoic acid
PubChem CID57250987
Molecular FormulaC24H24Cl2N2O3
Molecular Weight459.37 g/mol
Exact Mass458.12
IUPAC Name3,5-bis(4-chlorophenyl)-3-hydroxy-2-imidazol-1-yl-6,6-dimethylhept-4-enoic acid
SMILESCC(C)(C)C(=CC(O)(c1ccc(Cl)cc1)C(C(=O)O)n1ccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H24Cl2N2O3/c1-23(2,3)20(16-4-8-18(25)9-5-16)14-24(31,17-6-10-19(26)11-7-17)21(22(29)30)28-13-12-27-15-28/h4-15,21,31H,1-3H3,(H,29,30)
InChIKeyHBJWHTREWUQHBU-UHFFFAOYSA-N
XLogP5.83
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.37
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-chlorophenyl)-3-hydroxy-2-imidazol-1-yl-6,6-dimethylhept-4-enoic acid?
The IUPAC name of 3,5-bis(4-chlorophenyl)-3-hydroxy-2-imidazol-1-yl-6,6-dimethylhept-4-enoic acid (CID 57250987) is 3,5-bis(4-chlorophenyl)-3-hydroxy-2-imidazol-1-yl-6,6-dimethylhept-4-enoic acid.
What is the SMILES notation for 3,5-bis(4-chlorophenyl)-3-hydroxy-2-imidazol-1-yl-6,6-dimethylhept-4-enoic acid?
The canonical SMILES for 3,5-bis(4-chlorophenyl)-3-hydroxy-2-imidazol-1-yl-6,6-dimethylhept-4-enoic acid is CC(C)(C)C(=CC(O)(c1ccc(Cl)cc1)C(C(=O)O)n1ccnc1)c1ccc(Cl)cc1.
What is the InChIKey of 3,5-bis(4-chlorophenyl)-3-hydroxy-2-imidazol-1-yl-6,6-dimethylhept-4-enoic acid?
The InChIKey is HBJWHTREWUQHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O3/c1-23(2,3)20(16-4-8-18(25)9-5-16)14-24(31,17-6-10-19(26)11-7-17)21(22(29)30)28-13-12-27-15-28/h4-15,21,31H,1-3H3,(H,29,30).
What are the key properties of 3,5-bis(4-chlorophenyl)-3-hydroxy-2-imidazol-1-yl-6,6-dimethylhept-4-enoic acid?
3,5-bis(4-chlorophenyl)-3-hydroxy-2-imidazol-1-yl-6,6-dimethylhept-4-enoic acid has a molecular weight of 459.37 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-chlorophenyl)-3-hydroxy-2-imidazol-1-yl-6,6-dimethylhept-4-enoic acid is sourced from PubChem (CID 57250987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).