(Z)-2-(3-chlorophenyl)-3-[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]-2-methylphenyl]prop-2-enenitrile

C32H35ClN2O — CID 171634244

IUPAC(Z)-2-(3-chlorophenyl)-3-[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]-2-methylphenyl]prop-2-enenitrile
SMILESCCN(CCOc1ccc(C2CCCCC2)cc1)c1ccc(/C=C(\C#N)c2cccc(Cl)c2)c(C)c1
InChIInChI=1S/C32H35ClN2O/c1-3-35(18-19-36-32-16-13-26(14-17-32)25-8-5-4-6-9-25)31-15-12-27(24(2)20-31)21-29(23-34)28-10-7-11-30(33)22-28/h7,10-17,20-22,25H,3-6,8-9,18-19H2,1-2H3/b29-21+
InChIKeyQLBIFCBPLSPHEW-XHLNEMQHSA-N
MW499.10 g/mol
LogP8.67
Rot. Bonds9

About (Z)-2-(3-chlorophenyl)-3-[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]-2-methylphenyl]prop-2-enenitrile

(Z)-2-(3-chlorophenyl)-3-[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]-2-methylphenyl]prop-2-enenitrile (PubChem CID 171634244) has the molecular formula C32H35ClN2O and a molecular weight of 499.10 g/mol. Its IUPAC name is (Z)-2-(3-chlorophenyl)-3-[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]-2-methylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(3-chlorophenyl)-3-[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]-2-methylphenyl]prop-2-enenitrile
PubChem CID171634244
Molecular FormulaC32H35ClN2O
Molecular Weight499.10 g/mol
Exact Mass498.24
IUPAC Name(Z)-2-(3-chlorophenyl)-3-[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]-2-methylphenyl]prop-2-enenitrile
SMILESCCN(CCOc1ccc(C2CCCCC2)cc1)c1ccc(/C=C(\C#N)c2cccc(Cl)c2)c(C)c1
InChIInChI=1S/C32H35ClN2O/c1-3-35(18-19-36-32-16-13-26(14-17-32)25-8-5-4-6-9-25)31-15-12-27(24(2)20-31)21-29(23-34)28-10-7-11-30(33)22-28/h7,10-17,20-22,25H,3-6,8-9,18-19H2,1-2H3/b29-21+
InChIKeyQLBIFCBPLSPHEW-XHLNEMQHSA-N
XLogP8.67
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.10
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3-chlorophenyl)-3-[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]-2-methylphenyl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(3-chlorophenyl)-3-[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]-2-methylphenyl]prop-2-enenitrile (CID 171634244) is (Z)-2-(3-chlorophenyl)-3-[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]-2-methylphenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(3-chlorophenyl)-3-[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]-2-methylphenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(3-chlorophenyl)-3-[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]-2-methylphenyl]prop-2-enenitrile is CCN(CCOc1ccc(C2CCCCC2)cc1)c1ccc(/C=C(\C#N)c2cccc(Cl)c2)c(C)c1.
What is the InChIKey of (Z)-2-(3-chlorophenyl)-3-[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]-2-methylphenyl]prop-2-enenitrile?
The InChIKey is QLBIFCBPLSPHEW-XHLNEMQHSA-N. The full InChI is InChI=1S/C32H35ClN2O/c1-3-35(18-19-36-32-16-13-26(14-17-32)25-8-5-4-6-9-25)31-15-12-27(24(2)20-31)21-29(23-34)28-10-7-11-30(33)22-28/h7,10-17,20-22,25H,3-6,8-9,18-19H2,1-2H3/b29-21+.
What are the key properties of (Z)-2-(3-chlorophenyl)-3-[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]-2-methylphenyl]prop-2-enenitrile?
(Z)-2-(3-chlorophenyl)-3-[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]-2-methylphenyl]prop-2-enenitrile has a molecular weight of 499.10 g/mol, XLogP of 8.67, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3-chlorophenyl)-3-[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]-2-methylphenyl]prop-2-enenitrile is sourced from PubChem (CID 171634244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).