2-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3,5-dimethoxyphenyl)prop-2-enenitrile

C24H27NO5 — CID 123199788

IUPAC2-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3,5-dimethoxyphenyl)prop-2-enenitrile
SMILESCCCCCCOc1c(OC)cc(C=C(C#N)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C24H27NO5/c1-4-5-6-7-10-28-24-22(26-2)12-17(13-23(24)27-3)11-19(15-25)18-8-9-20-21(14-18)30-16-29-20/h8-9,11-14H,4-7,10,16H2,1-3H3
InChIKeyYXWPOMFYZBMPFB-UHFFFAOYSA-N
MW409.48 g/mol
LogP5.46
Rot. Bonds10

About 2-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3,5-dimethoxyphenyl)prop-2-enenitrile

2-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3,5-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 123199788) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3,5-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3,5-dimethoxyphenyl)prop-2-enenitrile
PubChem CID123199788
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3,5-dimethoxyphenyl)prop-2-enenitrile
SMILESCCCCCCOc1c(OC)cc(C=C(C#N)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C24H27NO5/c1-4-5-6-7-10-28-24-22(26-2)12-17(13-23(24)27-3)11-19(15-25)18-8-9-20-21(14-18)30-16-29-20/h8-9,11-14H,4-7,10,16H2,1-3H3
InChIKeyYXWPOMFYZBMPFB-UHFFFAOYSA-N
XLogP5.46
TPSA69.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.48
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

6-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]-2,6-dimethoxyphenoxy]hexyl 2-methylprop-2-enoate
CID 89415547
3-(1,3-benzodioxol-5-yl)-2-(4-undecoxyphenyl)prop-2-enenitrile
CID 123164306
(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 147548701
11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
CID 90271439
(E)-2-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile
CID 126370485
(Z)-2-(1,3-benzodioxol-5-yl)-3-(2-propoxynaphthalen-1-yl)prop-2-enenitrile
CID 126364295
1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
CID 89415604
11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 144535499
3-(1,3-benzodioxol-5-yl)-2-[4-(11-hydroxyundecoxy)phenyl]prop-2-enenitrile
CID 71272321
(Z)-2-(1,3-benzodioxol-5-yl)-3-(3,5-dibromophenyl)prop-2-enenitrile
CID 127029468
3-(3,5-dimethoxyphenyl)-2-(4-octoxyphenyl)prop-2-enenitrile
CID 123420265
(E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enenitrile
CID 126367090

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3,5-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3,5-dimethoxyphenyl)prop-2-enenitrile (CID 123199788) is 2-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3,5-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3,5-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3,5-dimethoxyphenyl)prop-2-enenitrile is CCCCCCOc1c(OC)cc(C=C(C#N)c2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3,5-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is YXWPOMFYZBMPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-4-5-6-7-10-28-24-22(26-2)12-17(13-23(24)27-3)11-19(15-25)18-8-9-20-21(14-18)30-16-29-20/h8-9,11-14H,4-7,10,16H2,1-3H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3,5-dimethoxyphenyl)prop-2-enenitrile?
2-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3,5-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 409.48 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3,5-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 123199788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).