3-(3,5-dimethoxyphenyl)-2-(4-octoxyphenyl)prop-2-enenitrile

C25H31NO3 — CID 123420265

IUPAC3-(3,5-dimethoxyphenyl)-2-(4-octoxyphenyl)prop-2-enenitrile
SMILESCCCCCCCCOc1ccc(C(C#N)=Cc2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C25H31NO3/c1-4-5-6-7-8-9-14-29-23-12-10-21(11-13-23)22(19-26)15-20-16-24(27-2)18-25(17-20)28-3/h10-13,15-18H,4-9,14H2,1-3H3
InChIKeyHWGHLQSAMIBVHZ-UHFFFAOYSA-N
MW393.53 g/mol
LogP6.51
Rot. Bonds12

About 3-(3,5-dimethoxyphenyl)-2-(4-octoxyphenyl)prop-2-enenitrile

3-(3,5-dimethoxyphenyl)-2-(4-octoxyphenyl)prop-2-enenitrile (PubChem CID 123420265) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-2-(4-octoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-2-(4-octoxyphenyl)prop-2-enenitrile
PubChem CID123420265
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name3-(3,5-dimethoxyphenyl)-2-(4-octoxyphenyl)prop-2-enenitrile
SMILESCCCCCCCCOc1ccc(C(C#N)=Cc2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C25H31NO3/c1-4-5-6-7-8-9-14-29-23-12-10-21(11-13-23)22(19-26)15-20-16-24(27-2)18-25(17-20)28-3/h10-13,15-18H,4-9,14H2,1-3H3
InChIKeyHWGHLQSAMIBVHZ-UHFFFAOYSA-N
XLogP6.51
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-[2-cyano-2-(4-dodecoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-2-(4-dodecoxyphenyl)prop-2-enenitrile
CID 69448432
(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
2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile
CID 54280017
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)-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
(E)-3-(4-butoxyphenyl)-2-[4-[[4-[[4-[(Z)-2-(4-butoxyphenyl)-1-cyanoethenyl]phenyl]iminomethyl]phenyl]methylideneamino]phenyl]prop-2-enenitrile
CID 177473201
(Z)-3-[4-[(Z)-2-cyano-2-[4-(12-hydroxydodecoxy)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-(12-hydroxydodecoxy)phenyl]prop-2-enenitrile
CID 101431706
(Z)-3-[4-[(Z)-2-cyano-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]prop-2-enenitrile
CID 132967053
6-[4-[(Z)-2-cyano-2-(4-hexoxyphenyl)ethenyl]phenoxy]hexyl 3,5-dinitrobenzoate
CID 59839113
(E)-3-(3,5-dimethoxyphenyl)-1-(4-pentoxyphenyl)prop-2-en-1-one
CID 70291591
ethyl 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetate
CID 150845739

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-2-(4-octoxyphenyl)prop-2-enenitrile?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-2-(4-octoxyphenyl)prop-2-enenitrile (CID 123420265) is 3-(3,5-dimethoxyphenyl)-2-(4-octoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-2-(4-octoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-2-(4-octoxyphenyl)prop-2-enenitrile is CCCCCCCCOc1ccc(C(C#N)=Cc2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-2-(4-octoxyphenyl)prop-2-enenitrile?
The InChIKey is HWGHLQSAMIBVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-4-5-6-7-8-9-14-29-23-12-10-21(11-13-23)22(19-26)15-20-16-24(27-2)18-25(17-20)28-3/h10-13,15-18H,4-9,14H2,1-3H3.
What are the key properties of 3-(3,5-dimethoxyphenyl)-2-(4-octoxyphenyl)prop-2-enenitrile?
3-(3,5-dimethoxyphenyl)-2-(4-octoxyphenyl)prop-2-enenitrile has a molecular weight of 393.53 g/mol, XLogP of 6.51, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-2-(4-octoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 123420265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).