[4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexyl] formate

C27H31N3O3 — CID 147558519

IUPAC[4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexyl] formate
SMILESCC1(C)CC=C(c2cc(C3CCC(OC=O)CC3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C27H31N3O3/c1-27(2)11-9-19(10-12-27)24-13-20(18-5-7-23(8-6-18)33-17-31)3-4-21(24)14-25(32)26-29-16-22(15-28)30-26/h3-4,9,13,16-18,23H,5-8,10-12,14H2,1-2H3,(H,29,30)
InChIKeyFSDWFQSYNSBPBK-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.50
Rot. Bonds7

About [4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexyl] formate

[4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexyl] formate (PubChem CID 147558519) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is [4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexyl] formate.

Molecular Properties

Compound Name[4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexyl] formate
PubChem CID147558519
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name[4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexyl] formate
SMILESCC1(C)CC=C(c2cc(C3CCC(OC=O)CC3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C27H31N3O3/c1-27(2)11-9-19(10-12-27)24-13-20(18-5-7-23(8-6-18)33-17-31)3-4-21(24)14-25(32)26-29-16-22(15-28)30-26/h3-4,9,13,16-18,23H,5-8,10-12,14H2,1-2H3,(H,29,30)
InChIKeyFSDWFQSYNSBPBK-UHFFFAOYSA-N
XLogP5.50
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexyl] formate?
The IUPAC name of [4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexyl] formate (CID 147558519) is [4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexyl] formate.
What is the SMILES notation for [4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexyl] formate?
The canonical SMILES for [4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexyl] formate is CC1(C)CC=C(c2cc(C3CCC(OC=O)CC3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of [4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexyl] formate?
The InChIKey is FSDWFQSYNSBPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-27(2)11-9-19(10-12-27)24-13-20(18-5-7-23(8-6-18)33-17-31)3-4-21(24)14-25(32)26-29-16-22(15-28)30-26/h3-4,9,13,16-18,23H,5-8,10-12,14H2,1-2H3,(H,29,30).
What are the key properties of [4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexyl] formate?
[4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexyl] formate has a molecular weight of 445.56 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexyl] formate is sourced from PubChem (CID 147558519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).