5-chloro-3-cyclohex-2-en-1-yl-2-(2-fluoro-4-phenylmethoxyphenyl)imidazole-4-carbaldehyde

C23H20ClFN2O2 — CID 23136621

IUPAC5-chloro-3-cyclohex-2-en-1-yl-2-(2-fluoro-4-phenylmethoxyphenyl)imidazole-4-carbaldehyde
SMILESO=Cc1c(Cl)nc(-c2ccc(OCc3ccccc3)cc2F)n1C1C=CCCC1
InChIInChI=1S/C23H20ClFN2O2/c24-22-21(14-28)27(17-9-5-2-6-10-17)23(26-22)19-12-11-18(13-20(19)25)29-15-16-7-3-1-4-8-16/h1,3-5,7-9,11-14,17H,2,6,10,15H2
InChIKeyBTHYBOJZDRNJFP-UHFFFAOYSA-N
MW410.88 g/mol
LogP6.02
Rot. Bonds6

About 5-chloro-3-cyclohex-2-en-1-yl-2-(2-fluoro-4-phenylmethoxyphenyl)imidazole-4-carbaldehyde

5-chloro-3-cyclohex-2-en-1-yl-2-(2-fluoro-4-phenylmethoxyphenyl)imidazole-4-carbaldehyde (PubChem CID 23136621) has the molecular formula C23H20ClFN2O2 and a molecular weight of 410.88 g/mol. Its IUPAC name is 5-chloro-3-cyclohex-2-en-1-yl-2-(2-fluoro-4-phenylmethoxyphenyl)imidazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-cyclohex-2-en-1-yl-2-(2-fluoro-4-phenylmethoxyphenyl)imidazole-4-carbaldehyde
PubChem CID23136621
Molecular FormulaC23H20ClFN2O2
Molecular Weight410.88 g/mol
Exact Mass410.12
IUPAC Name5-chloro-3-cyclohex-2-en-1-yl-2-(2-fluoro-4-phenylmethoxyphenyl)imidazole-4-carbaldehyde
SMILESO=Cc1c(Cl)nc(-c2ccc(OCc3ccccc3)cc2F)n1C1C=CCCC1
InChIInChI=1S/C23H20ClFN2O2/c24-22-21(14-28)27(17-9-5-2-6-10-17)23(26-22)19-12-11-18(13-20(19)25)29-15-16-7-3-1-4-8-16/h1,3-5,7-9,11-14,17H,2,6,10,15H2
InChIKeyBTHYBOJZDRNJFP-UHFFFAOYSA-N
XLogP6.02
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.88
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-cyclohex-2-en-1-yl-2-(2-fluoro-4-phenylmethoxyphenyl)imidazole-4-carbaldehyde?
The IUPAC name of 5-chloro-3-cyclohex-2-en-1-yl-2-(2-fluoro-4-phenylmethoxyphenyl)imidazole-4-carbaldehyde (CID 23136621) is 5-chloro-3-cyclohex-2-en-1-yl-2-(2-fluoro-4-phenylmethoxyphenyl)imidazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-3-cyclohex-2-en-1-yl-2-(2-fluoro-4-phenylmethoxyphenyl)imidazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-3-cyclohex-2-en-1-yl-2-(2-fluoro-4-phenylmethoxyphenyl)imidazole-4-carbaldehyde is O=Cc1c(Cl)nc(-c2ccc(OCc3ccccc3)cc2F)n1C1C=CCCC1.
What is the InChIKey of 5-chloro-3-cyclohex-2-en-1-yl-2-(2-fluoro-4-phenylmethoxyphenyl)imidazole-4-carbaldehyde?
The InChIKey is BTHYBOJZDRNJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O2/c24-22-21(14-28)27(17-9-5-2-6-10-17)23(26-22)19-12-11-18(13-20(19)25)29-15-16-7-3-1-4-8-16/h1,3-5,7-9,11-14,17H,2,6,10,15H2.
What are the key properties of 5-chloro-3-cyclohex-2-en-1-yl-2-(2-fluoro-4-phenylmethoxyphenyl)imidazole-4-carbaldehyde?
5-chloro-3-cyclohex-2-en-1-yl-2-(2-fluoro-4-phenylmethoxyphenyl)imidazole-4-carbaldehyde has a molecular weight of 410.88 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-cyclohex-2-en-1-yl-2-(2-fluoro-4-phenylmethoxyphenyl)imidazole-4-carbaldehyde is sourced from PubChem (CID 23136621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).