(Z)-3-(2-butoxy-5-chlorophenyl)-2-phenylprop-2-enenitrile

C19H18ClNO — CID 2225803

IUPAC(Z)-3-(2-butoxy-5-chlorophenyl)-2-phenylprop-2-enenitrile
SMILESCCCCOc1ccc(Cl)cc1/C=C(\C#N)c1ccccc1
InChIInChI=1S/C19H18ClNO/c1-2-3-11-22-19-10-9-18(20)13-16(19)12-17(14-21)15-7-5-4-6-8-15/h4-10,12-13H,2-3,11H2,1H3/b17-12+
InChIKeyDSKVDWJAOQGKES-SFQUDFHCSA-N
MW311.81 g/mol
LogP5.58
Rot. Bonds6

About (Z)-3-(2-butoxy-5-chlorophenyl)-2-phenylprop-2-enenitrile

(Z)-3-(2-butoxy-5-chlorophenyl)-2-phenylprop-2-enenitrile (PubChem CID 2225803) has the molecular formula C19H18ClNO and a molecular weight of 311.81 g/mol. Its IUPAC name is (Z)-3-(2-butoxy-5-chlorophenyl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-butoxy-5-chlorophenyl)-2-phenylprop-2-enenitrile
PubChem CID2225803
Molecular FormulaC19H18ClNO
Molecular Weight311.81 g/mol
Exact Mass311.11
IUPAC Name(Z)-3-(2-butoxy-5-chlorophenyl)-2-phenylprop-2-enenitrile
SMILESCCCCOc1ccc(Cl)cc1/C=C(\C#N)c1ccccc1
InChIInChI=1S/C19H18ClNO/c1-2-3-11-22-19-10-9-18(20)13-16(19)12-17(14-21)15-7-5-4-6-8-15/h4-10,12-13H,2-3,11H2,1H3/b17-12+
InChIKeyDSKVDWJAOQGKES-SFQUDFHCSA-N
XLogP5.58
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.81
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-3-(2-butoxy-5-chlorophenyl)-2-phenylprop-2-enenitrile?
The IUPAC name of (Z)-3-(2-butoxy-5-chlorophenyl)-2-phenylprop-2-enenitrile (CID 2225803) is (Z)-3-(2-butoxy-5-chlorophenyl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-butoxy-5-chlorophenyl)-2-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(2-butoxy-5-chlorophenyl)-2-phenylprop-2-enenitrile is CCCCOc1ccc(Cl)cc1/C=C(\C#N)c1ccccc1.
What is the InChIKey of (Z)-3-(2-butoxy-5-chlorophenyl)-2-phenylprop-2-enenitrile?
The InChIKey is DSKVDWJAOQGKES-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H18ClNO/c1-2-3-11-22-19-10-9-18(20)13-16(19)12-17(14-21)15-7-5-4-6-8-15/h4-10,12-13H,2-3,11H2,1H3/b17-12+.
What are the key properties of (Z)-3-(2-butoxy-5-chlorophenyl)-2-phenylprop-2-enenitrile?
(Z)-3-(2-butoxy-5-chlorophenyl)-2-phenylprop-2-enenitrile has a molecular weight of 311.81 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-butoxy-5-chlorophenyl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 2225803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).