(E)-2-(4-chlorophenyl)-3-(3-prop-2-ynoxyphenyl)prop-2-enenitrile

C18H12ClNO — CID 2204747

IUPAC(E)-2-(4-chlorophenyl)-3-(3-prop-2-ynoxyphenyl)prop-2-enenitrile
SMILESC#CCOc1cccc(/C=C(/C#N)c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H12ClNO/c1-2-10-21-18-5-3-4-14(12-18)11-16(13-20)15-6-8-17(19)9-7-15/h1,3-9,11-12H,10H2/b16-11-
InChIKeyJUVDEWNWZCXFOM-WJDWOHSUSA-N
MW293.75 g/mol
LogP4.42
Rot. Bonds4

About (E)-2-(4-chlorophenyl)-3-(3-prop-2-ynoxyphenyl)prop-2-enenitrile

(E)-2-(4-chlorophenyl)-3-(3-prop-2-ynoxyphenyl)prop-2-enenitrile (PubChem CID 2204747) has the molecular formula C18H12ClNO and a molecular weight of 293.75 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)-3-(3-prop-2-ynoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-chlorophenyl)-3-(3-prop-2-ynoxyphenyl)prop-2-enenitrile
PubChem CID2204747
Molecular FormulaC18H12ClNO
Molecular Weight293.75 g/mol
Exact Mass293.06
IUPAC Name(E)-2-(4-chlorophenyl)-3-(3-prop-2-ynoxyphenyl)prop-2-enenitrile
SMILESC#CCOc1cccc(/C=C(/C#N)c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H12ClNO/c1-2-10-21-18-5-3-4-14(12-18)11-16(13-20)15-6-8-17(19)9-7-15/h1,3-9,11-12H,10H2/b16-11-
InChIKeyJUVDEWNWZCXFOM-WJDWOHSUSA-N
XLogP4.42
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-1-cyano-2-(3-prop-2-ynoxyphenyl)ethenyl]benzonitrile
CID 126374469
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dichlorobenzoate
CID 39115430
(Z)-3-(3,5-dichloro-4-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile
CID 126051284
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate
CID 39115414
3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2952657
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-fluorophenyl)acetate
CID 39115441
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-benzamidoacetate
CID 39115461
2,3-bis(4-chlorophenyl)prop-2-enenitrile
CID 19419
[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-chlorophenoxy)acetate
CID 39114892
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3-cyclohexylpropanoate
CID 39115479
(E)-2-(4-chlorophenyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126365201
4-[(E)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]benzoic acid
CID 2239404

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorophenyl)-3-(3-prop-2-ynoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-chlorophenyl)-3-(3-prop-2-ynoxyphenyl)prop-2-enenitrile (CID 2204747) is (E)-2-(4-chlorophenyl)-3-(3-prop-2-ynoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-chlorophenyl)-3-(3-prop-2-ynoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-chlorophenyl)-3-(3-prop-2-ynoxyphenyl)prop-2-enenitrile is C#CCOc1cccc(/C=C(/C#N)c2ccc(Cl)cc2)c1.
What is the InChIKey of (E)-2-(4-chlorophenyl)-3-(3-prop-2-ynoxyphenyl)prop-2-enenitrile?
The InChIKey is JUVDEWNWZCXFOM-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H12ClNO/c1-2-10-21-18-5-3-4-14(12-18)11-16(13-20)15-6-8-17(19)9-7-15/h1,3-9,11-12H,10H2/b16-11-.
What are the key properties of (E)-2-(4-chlorophenyl)-3-(3-prop-2-ynoxyphenyl)prop-2-enenitrile?
(E)-2-(4-chlorophenyl)-3-(3-prop-2-ynoxyphenyl)prop-2-enenitrile has a molecular weight of 293.75 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorophenyl)-3-(3-prop-2-ynoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 2204747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).