(Z)-2-[4-(1-ethoxyhexoxy)phenyl]-3-phenylprop-2-enenitrile

C23H27NO2 — CID 70612926

IUPAC(Z)-2-[4-(1-ethoxyhexoxy)phenyl]-3-phenylprop-2-enenitrile
SMILESCCCCCC(OCC)Oc1ccc(/C(C#N)=C/c2ccccc2)cc1
InChIInChI=1S/C23H27NO2/c1-3-5-7-12-23(25-4-2)26-22-15-13-20(14-16-22)21(18-24)17-19-10-8-6-9-11-19/h6,8-11,13-17,23H,3-5,7,12H2,1-2H3/b21-17+
InChIKeyQNVLNCFGKCLLQN-HEHNFIMWSA-N
MW349.47 g/mol
LogP6.07
Rot. Bonds10

About (Z)-2-[4-(1-ethoxyhexoxy)phenyl]-3-phenylprop-2-enenitrile

(Z)-2-[4-(1-ethoxyhexoxy)phenyl]-3-phenylprop-2-enenitrile (PubChem CID 70612926) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is (Z)-2-[4-(1-ethoxyhexoxy)phenyl]-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(1-ethoxyhexoxy)phenyl]-3-phenylprop-2-enenitrile
PubChem CID70612926
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name(Z)-2-[4-(1-ethoxyhexoxy)phenyl]-3-phenylprop-2-enenitrile
SMILESCCCCCC(OCC)Oc1ccc(/C(C#N)=C/c2ccccc2)cc1
InChIInChI=1S/C23H27NO2/c1-3-5-7-12-23(25-4-2)26-22-15-13-20(14-16-22)21(18-24)17-19-10-8-6-9-11-19/h6,8-11,13-17,23H,3-5,7,12H2,1-2H3/b21-17+
InChIKeyQNVLNCFGKCLLQN-HEHNFIMWSA-N
XLogP6.07
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-(1-cyano-2-phenylethenyl)phenyl] 2-methylideneoctanoate
CID 175516278
1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]phenoxy]undecyl 2-methylprop-2-enoate
CID 89415638
2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile
CID 54280017
2-[4-[(Z)-1-cyano-2-phenylethenyl]phenoxy]acetic acid
CID 156772109
(Z)-2-(3,4-diethoxyphenyl)-3-phenylprop-2-enenitrile
CID 1395387
(E)-3-[4-[(2S)-butan-2-yl]oxyphenyl]-2-naphthalen-2-ylprop-2-enenitrile
CID 124550850
[4-[(Z)-1-cyano-2-phenylethenyl]phenyl] sulfamate
CID 23508524
4-[(Z)-1-cyano-2-(4-ethoxyphenyl)ethenyl]benzonitrile
CID 2232217
(Z)-3-[2,5-bis(2-decyltetradecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-decyltetradecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 177421920
(Z)-3-[2,5-bis(2-hexyldecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-hexyldecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 177426528
(Z)-3-[2,4-bis(2-hexyldecoxy)phenyl]-2-[4-[(Z)-2-[2,4-bis(2-hexyldecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 177431792
(Z)-2-(4-bromophenyl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 6240625

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(1-ethoxyhexoxy)phenyl]-3-phenylprop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(1-ethoxyhexoxy)phenyl]-3-phenylprop-2-enenitrile (CID 70612926) is (Z)-2-[4-(1-ethoxyhexoxy)phenyl]-3-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(1-ethoxyhexoxy)phenyl]-3-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(1-ethoxyhexoxy)phenyl]-3-phenylprop-2-enenitrile is CCCCCC(OCC)Oc1ccc(/C(C#N)=C/c2ccccc2)cc1.
What is the InChIKey of (Z)-2-[4-(1-ethoxyhexoxy)phenyl]-3-phenylprop-2-enenitrile?
The InChIKey is QNVLNCFGKCLLQN-HEHNFIMWSA-N. The full InChI is InChI=1S/C23H27NO2/c1-3-5-7-12-23(25-4-2)26-22-15-13-20(14-16-22)21(18-24)17-19-10-8-6-9-11-19/h6,8-11,13-17,23H,3-5,7,12H2,1-2H3/b21-17+.
What are the key properties of (Z)-2-[4-(1-ethoxyhexoxy)phenyl]-3-phenylprop-2-enenitrile?
(Z)-2-[4-(1-ethoxyhexoxy)phenyl]-3-phenylprop-2-enenitrile has a molecular weight of 349.47 g/mol, XLogP of 6.07, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(1-ethoxyhexoxy)phenyl]-3-phenylprop-2-enenitrile is sourced from PubChem (CID 70612926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).