(2E,3Z,5E)-5-(4-cyclopropylphenyl)-2-ethylidenehepta-3,5-dienenitrile

C18H19N — CID 143277147

IUPAC(2E,3Z,5E)-5-(4-cyclopropylphenyl)-2-ethylidenehepta-3,5-dienenitrile
SMILESC/C=C(C#N)\C=C/C(=C\C)c1ccc(C2CC2)cc1
InChIInChI=1S/C18H19N/c1-3-14(13-19)5-6-15(4-2)16-7-9-17(10-8-16)18-11-12-18/h3-10,18H,11-12H2,1-2H3/b6-5-,14-3+,15-4+
InChIKeyDVRKDVYWEKFXOC-GJAJGLSSSA-N
MW249.36 g/mol
LogP4.99
Rot. Bonds4

About (2E,3Z,5E)-5-(4-cyclopropylphenyl)-2-ethylidenehepta-3,5-dienenitrile

(2E,3Z,5E)-5-(4-cyclopropylphenyl)-2-ethylidenehepta-3,5-dienenitrile (PubChem CID 143277147) has the molecular formula C18H19N and a molecular weight of 249.36 g/mol. Its IUPAC name is (2E,3Z,5E)-5-(4-cyclopropylphenyl)-2-ethylidenehepta-3,5-dienenitrile.

Molecular Properties

Compound Name(2E,3Z,5E)-5-(4-cyclopropylphenyl)-2-ethylidenehepta-3,5-dienenitrile
PubChem CID143277147
Molecular FormulaC18H19N
Molecular Weight249.36 g/mol
Exact Mass249.15
IUPAC Name(2E,3Z,5E)-5-(4-cyclopropylphenyl)-2-ethylidenehepta-3,5-dienenitrile
SMILESC/C=C(C#N)\C=C/C(=C\C)c1ccc(C2CC2)cc1
InChIInChI=1S/C18H19N/c1-3-14(13-19)5-6-15(4-2)16-7-9-17(10-8-16)18-11-12-18/h3-10,18H,11-12H2,1-2H3/b6-5-,14-3+,15-4+
InChIKeyDVRKDVYWEKFXOC-GJAJGLSSSA-N
XLogP4.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(cyanomethyl)cyclohexyl]phenyl]-3-(dimethylamino)prop-2-enenitrile
CID 72556205
(E)-2-(4-cyclobutylphenyl)-3-(4-hydroxyphenyl)but-2-enedinitrile
CID 163585462
[4-(4-cyanophenyl)cyclohexyl] but-2-enoate
CID 54231176
ethenamine;(2E,3Z)-2-ethylidene-5-(4-fluorophenyl)hexa-3,5-dienenitrile
CID 145180646
3-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoroprop-2-enenitrile
CID 54411037
(3Z)-5-[4-(4-butoxycyclohexyl)phenyl]-2-methylidenehexa-3,5-dienenitrile
CID 143430486
4-[4-[(E)-prop-1-enyl]cyclohexyl]benzoic acid
CID 19938016
4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzonitrile
CID 59875355
1-cyclopropyl-4-methylbenzene;methanol
CID 143290478
2-[4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]cyclohexyl]acetic acid
CID 69004624
4-(4-methylcyclohexyl)benzonitrile
CID 18464047
(E)-4-[4-(4-cyanophenyl)cyclohexyl]but-2-enoic acid
CID 67642976

Frequently Asked Questions

What is the IUPAC name of (2E,3Z,5E)-5-(4-cyclopropylphenyl)-2-ethylidenehepta-3,5-dienenitrile?
The IUPAC name of (2E,3Z,5E)-5-(4-cyclopropylphenyl)-2-ethylidenehepta-3,5-dienenitrile (CID 143277147) is (2E,3Z,5E)-5-(4-cyclopropylphenyl)-2-ethylidenehepta-3,5-dienenitrile.
What is the SMILES notation for (2E,3Z,5E)-5-(4-cyclopropylphenyl)-2-ethylidenehepta-3,5-dienenitrile?
The canonical SMILES for (2E,3Z,5E)-5-(4-cyclopropylphenyl)-2-ethylidenehepta-3,5-dienenitrile is C/C=C(C#N)\C=C/C(=C\C)c1ccc(C2CC2)cc1.
What is the InChIKey of (2E,3Z,5E)-5-(4-cyclopropylphenyl)-2-ethylidenehepta-3,5-dienenitrile?
The InChIKey is DVRKDVYWEKFXOC-GJAJGLSSSA-N. The full InChI is InChI=1S/C18H19N/c1-3-14(13-19)5-6-15(4-2)16-7-9-17(10-8-16)18-11-12-18/h3-10,18H,11-12H2,1-2H3/b6-5-,14-3+,15-4+.
What are the key properties of (2E,3Z,5E)-5-(4-cyclopropylphenyl)-2-ethylidenehepta-3,5-dienenitrile?
(2E,3Z,5E)-5-(4-cyclopropylphenyl)-2-ethylidenehepta-3,5-dienenitrile has a molecular weight of 249.36 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z,5E)-5-(4-cyclopropylphenyl)-2-ethylidenehepta-3,5-dienenitrile is sourced from PubChem (CID 143277147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).