1-[5-chloro-3-cyclohex-2-en-1-yl-2-(2-fluoro-4-phenylmethoxyphenyl)imidazol-4-yl]ethanone

C24H22ClFN2O2 — CID 143050853

IUPAC1-[5-chloro-3-cyclohex-2-en-1-yl-2-(2-fluoro-4-phenylmethoxyphenyl)imidazol-4-yl]ethanone
SMILESCC(=O)c1c(Cl)nc(-c2ccc(OCc3ccccc3)cc2F)n1C1C=CCCC1
InChIInChI=1S/C24H22ClFN2O2/c1-16(29)22-23(25)27-24(28(22)18-10-6-3-7-11-18)20-13-12-19(14-21(20)26)30-15-17-8-4-2-5-9-17/h2,4-6,8-10,12-14,18H,3,7,11,15H2,1H3
InChIKeyPIAHUXYPKABNNA-UHFFFAOYSA-N
MW424.90 g/mol
LogP6.41
Rot. Bonds6

About 1-[5-chloro-3-cyclohex-2-en-1-yl-2-(2-fluoro-4-phenylmethoxyphenyl)imidazol-4-yl]ethanone

1-[5-chloro-3-cyclohex-2-en-1-yl-2-(2-fluoro-4-phenylmethoxyphenyl)imidazol-4-yl]ethanone (PubChem CID 143050853) has the molecular formula C24H22ClFN2O2 and a molecular weight of 424.90 g/mol. Its IUPAC name is 1-[5-chloro-3-cyclohex-2-en-1-yl-2-(2-fluoro-4-phenylmethoxyphenyl)imidazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-3-cyclohex-2-en-1-yl-2-(2-fluoro-4-phenylmethoxyphenyl)imidazol-4-yl]ethanone
PubChem CID143050853
Molecular FormulaC24H22ClFN2O2
Molecular Weight424.90 g/mol
Exact Mass424.14
IUPAC Name1-[5-chloro-3-cyclohex-2-en-1-yl-2-(2-fluoro-4-phenylmethoxyphenyl)imidazol-4-yl]ethanone
SMILESCC(=O)c1c(Cl)nc(-c2ccc(OCc3ccccc3)cc2F)n1C1C=CCCC1
InChIInChI=1S/C24H22ClFN2O2/c1-16(29)22-23(25)27-24(28(22)18-10-6-3-7-11-18)20-13-12-19(14-21(20)26)30-15-17-8-4-2-5-9-17/h2,4-6,8-10,12-14,18H,3,7,11,15H2,1H3
InChIKeyPIAHUXYPKABNNA-UHFFFAOYSA-N
XLogP6.41
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.90
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-cyclohex-2-en-1-yl-2-(2-fluoro-4-phenylmethoxyphenyl)imidazol-4-yl]ethanone?
The IUPAC name of 1-[5-chloro-3-cyclohex-2-en-1-yl-2-(2-fluoro-4-phenylmethoxyphenyl)imidazol-4-yl]ethanone (CID 143050853) is 1-[5-chloro-3-cyclohex-2-en-1-yl-2-(2-fluoro-4-phenylmethoxyphenyl)imidazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-chloro-3-cyclohex-2-en-1-yl-2-(2-fluoro-4-phenylmethoxyphenyl)imidazol-4-yl]ethanone?
The canonical SMILES for 1-[5-chloro-3-cyclohex-2-en-1-yl-2-(2-fluoro-4-phenylmethoxyphenyl)imidazol-4-yl]ethanone is CC(=O)c1c(Cl)nc(-c2ccc(OCc3ccccc3)cc2F)n1C1C=CCCC1.
What is the InChIKey of 1-[5-chloro-3-cyclohex-2-en-1-yl-2-(2-fluoro-4-phenylmethoxyphenyl)imidazol-4-yl]ethanone?
The InChIKey is PIAHUXYPKABNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2O2/c1-16(29)22-23(25)27-24(28(22)18-10-6-3-7-11-18)20-13-12-19(14-21(20)26)30-15-17-8-4-2-5-9-17/h2,4-6,8-10,12-14,18H,3,7,11,15H2,1H3.
What are the key properties of 1-[5-chloro-3-cyclohex-2-en-1-yl-2-(2-fluoro-4-phenylmethoxyphenyl)imidazol-4-yl]ethanone?
1-[5-chloro-3-cyclohex-2-en-1-yl-2-(2-fluoro-4-phenylmethoxyphenyl)imidazol-4-yl]ethanone has a molecular weight of 424.90 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-cyclohex-2-en-1-yl-2-(2-fluoro-4-phenylmethoxyphenyl)imidazol-4-yl]ethanone is sourced from PubChem (CID 143050853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).