2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile

C25H31NO — CID 54280017

IUPAC2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile
SMILESCCCCCCc1ccc(C=C(C#N)c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C25H31NO/c1-3-5-7-8-9-21-10-12-22(13-11-21)19-24(20-26)23-14-16-25(17-15-23)27-18-6-4-2/h10-17,19H,3-9,18H2,1-2H3
InChIKeyRQDVMPULKFEAAN-UHFFFAOYSA-N
MW361.53 g/mol
LogP7.05
Rot. Bonds11

About 2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile

2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile (PubChem CID 54280017) has the molecular formula C25H31NO and a molecular weight of 361.53 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile
PubChem CID54280017
Molecular FormulaC25H31NO
Molecular Weight361.53 g/mol
Exact Mass361.24
IUPAC Name2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile
SMILESCCCCCCc1ccc(C=C(C#N)c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C25H31NO/c1-3-5-7-8-9-21-10-12-22(13-11-21)19-24(20-26)23-14-16-25(17-15-23)27-18-6-4-2/h10-17,19H,3-9,18H2,1-2H3
InChIKeyRQDVMPULKFEAAN-UHFFFAOYSA-N
XLogP7.05
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 57.05
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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Related Compounds

3-(3,5-dimethoxyphenyl)-2-(4-octoxyphenyl)prop-2-enenitrile
CID 123420265
(E)-3-(4-butoxyphenyl)-2-[4-[[4-[[4-[(Z)-2-(4-butoxyphenyl)-1-cyanoethenyl]phenyl]iminomethyl]phenyl]methylideneamino]phenyl]prop-2-enenitrile
CID 177473201
3-(1,3-benzodioxol-5-yl)-2-(4-undecoxyphenyl)prop-2-enenitrile
CID 123164306
[4-[(E)-2-cyano-2-[4-[(Z)-1-cyano-2-(4-tetradecoxyphenyl)ethenyl]phenyl]ethenyl]phenyl] 3-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoate
CID 177440858
(Z)-2-[4-[6-[4-[(Z)-1-cyano-2-(2,5-diheptoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-3-(2,5-diheptoxyphenyl)prop-2-enenitrile
CID 102384877
1-hexoxy-4-pentylbenzene
CID 54277450
3-[4-[2-cyano-2-(4-dodecoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-2-(4-dodecoxyphenyl)prop-2-enenitrile
CID 69448432
6-[4-[(Z)-2-cyano-2-(4-hexoxyphenyl)ethenyl]phenoxy]hexyl 3,5-dinitrobenzoate
CID 59839113
4-[(Z)-1-cyano-2-(4-ethoxyphenyl)ethenyl]benzonitrile
CID 2232217
4-[(Z)-2-[4-(4-bromobutoxy)phenyl]-1-cyanoethenyl]benzonitrile
CID 172915022
(Z)-3-[4-[(Z)-2-cyano-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]prop-2-enenitrile
CID 87836593
(Z)-2-(4-bromophenyl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 6240625

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile?
The IUPAC name of 2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile (CID 54280017) is 2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile is CCCCCCc1ccc(C=C(C#N)c2ccc(OCCCC)cc2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile?
The InChIKey is RQDVMPULKFEAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO/c1-3-5-7-8-9-21-10-12-22(13-11-21)19-24(20-26)23-14-16-25(17-15-23)27-18-6-4-2/h10-17,19H,3-9,18H2,1-2H3.
What are the key properties of 2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile?
2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile has a molecular weight of 361.53 g/mol, XLogP of 7.05, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile is sourced from PubChem (CID 54280017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).