[4-[1-[4-[4-[(E)-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate

C42H38O6 — CID 20709036

IUPAC[4-[1-[4-[4-[(E)-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
SMILESCOc1ccc(/C(=C\c2ccccc2)c2ccc(OC(=O)Oc3ccc(C4(c5ccc(OC(C)=O)cc5)CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C42H38O6/c1-30(43)46-37-23-15-34(16-24-37)42(27-7-4-8-28-42)35-17-25-39(26-18-35)48-41(44)47-38-21-13-33(14-22-38)40(29-31-9-5-3-6-10-31)32-11-19-36(45-2)20-12-32/h3,5-6,9-26,29H,4,7-8,27-28H2,1-2H3/b40-29+
InChIKeyFQEBANWTMLRJOD-JVFAEYSFSA-N
MW638.76 g/mol
LogP10.04
Rot. Bonds9

About [4-[1-[4-[4-[(E)-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate

[4-[1-[4-[4-[(E)-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate (PubChem CID 20709036) has the molecular formula C42H38O6 and a molecular weight of 638.76 g/mol. Its IUPAC name is [4-[1-[4-[4-[(E)-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[1-[4-[4-[(E)-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
PubChem CID20709036
Molecular FormulaC42H38O6
Molecular Weight638.76 g/mol
Exact Mass638.27
IUPAC Name[4-[1-[4-[4-[(E)-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
SMILESCOc1ccc(/C(=C\c2ccccc2)c2ccc(OC(=O)Oc3ccc(C4(c5ccc(OC(C)=O)cc5)CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C42H38O6/c1-30(43)46-37-23-15-34(16-24-37)42(27-7-4-8-28-42)35-17-25-39(26-18-35)48-41(44)47-38-21-13-33(14-22-38)40(29-31-9-5-3-6-10-31)32-11-19-36(45-2)20-12-32/h3,5-6,9-26,29H,4,7-8,27-28H2,1-2H3/b40-29+
InChIKeyFQEBANWTMLRJOD-JVFAEYSFSA-N
XLogP10.04
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.76
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [4-[1-[4-[4-[(E)-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[1-[4-[4-[2-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]-1-(4-methoxyphenyl)ethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
CID 58590228
[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate;tungsten
CID 160932585
[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate
CID 22899845
[4-[1-(4-methoxyphenyl)cyclobutyl]phenyl] acetate
CID 90310480
[4-[1-[4-(4-acetyloxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-acetyloxybenzoate
CID 142729677
[4-[1-[4-[3-[2-[4-(N-[4-[2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
CID 59061621
[4-[1-[4-[3-[(E)-2-[4-(N-[4-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
CID 20582060
[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] 2-(4-acetylphenyl)acetate
CID 149336494
[4-[1-(4-methoxyphenyl)cyclododecyl]phenyl] 3-acetylbenzoate
CID 153428107
[4-[1-[4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
CID 58760893
[3-acetyloxy-5-[4-[1-[4-[2-chloro-4-(3-chloro-4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl] acetate
CID 59027758
[3-[1-(3-methoxyphenyl)cyclohexyl]phenyl] acetate
CID 20746508

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-[4-[(E)-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate?
The IUPAC name of [4-[1-[4-[4-[(E)-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate (CID 20709036) is [4-[1-[4-[4-[(E)-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate.
What is the SMILES notation for [4-[1-[4-[4-[(E)-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate?
The canonical SMILES for [4-[1-[4-[4-[(E)-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate is COc1ccc(/C(=C\c2ccccc2)c2ccc(OC(=O)Oc3ccc(C4(c5ccc(OC(C)=O)cc5)CCCCC4)cc3)cc2)cc1.
What is the InChIKey of [4-[1-[4-[4-[(E)-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate?
The InChIKey is FQEBANWTMLRJOD-JVFAEYSFSA-N. The full InChI is InChI=1S/C42H38O6/c1-30(43)46-37-23-15-34(16-24-37)42(27-7-4-8-28-42)35-17-25-39(26-18-35)48-41(44)47-38-21-13-33(14-22-38)40(29-31-9-5-3-6-10-31)32-11-19-36(45-2)20-12-32/h3,5-6,9-26,29H,4,7-8,27-28H2,1-2H3/b40-29+.
What are the key properties of [4-[1-[4-[4-[(E)-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate?
[4-[1-[4-[4-[(E)-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate has a molecular weight of 638.76 g/mol, XLogP of 10.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[4-[(E)-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate is sourced from PubChem (CID 20709036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).