[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate

C27H31NO3 — CID 39114327

IUPAC[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc(/C=C(/C#N)c3ccccc3)cc2OC)CC1
InChIInChI=1S/C27H31NO3/c1-3-4-8-20-11-14-23(15-12-20)27(29)31-25-16-13-21(18-26(25)30-2)17-24(19-28)22-9-6-5-7-10-22/h5-7,9-10,13,16-18,20,23H,3-4,8,11-12,14-15H2,1-2H3/b24-17-
InChIKeyUOCGTPZZRFKRRU-ULJHMMPZSA-N
MW417.55 g/mol
LogP6.66
Rot. Bonds8

About [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate

[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate (PubChem CID 39114327) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate
PubChem CID39114327
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc(/C=C(/C#N)c3ccccc3)cc2OC)CC1
InChIInChI=1S/C27H31NO3/c1-3-4-8-20-11-14-23(15-12-20)27(29)31-25-16-13-21(18-26(25)30-2)17-24(19-28)22-9-6-5-7-10-22/h5-7,9-10,13,16-18,20,23H,3-4,8,11-12,14-15H2,1-2H3/b24-17-
InChIKeyUOCGTPZZRFKRRU-ULJHMMPZSA-N
XLogP6.66
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 39114369
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 19207065
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-dimethylpropanoate
CID 19170617
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-diphenylacetate
CID 39114282
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 39114305
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-(4-methoxyphenoxy)butanoate
CID 39114322
(Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylprop-2-enenitrile
CID 67598126
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,3-dibromo-3-phenylpropanoate
CID 19170621
2-[4-(2-cyano-2-phenylethenyl)-2-methoxyphenoxy]-N-phenylacetamide
CID 3822178
[4-(2-cyano-2-phenylethenyl)-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate
CID 23987837
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate
CID 19170662

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate?
The IUPAC name of [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate (CID 39114327) is [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)Oc2ccc(/C=C(/C#N)c3ccccc3)cc2OC)CC1.
What is the InChIKey of [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate?
The InChIKey is UOCGTPZZRFKRRU-ULJHMMPZSA-N. The full InChI is InChI=1S/C27H31NO3/c1-3-4-8-20-11-14-23(15-12-20)27(29)31-25-16-13-21(18-26(25)30-2)17-24(19-28)22-9-6-5-7-10-22/h5-7,9-10,13,16-18,20,23H,3-4,8,11-12,14-15H2,1-2H3/b24-17-.
What are the key properties of [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate?
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 6.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 39114327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).