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

C27H33NO3 — CID 123164306

IUPAC3-(1,3-benzodioxol-5-yl)-2-(4-undecoxyphenyl)prop-2-enenitrile
SMILESCCCCCCCCCCCOc1ccc(C(C#N)=Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H33NO3/c1-2-3-4-5-6-7-8-9-10-17-29-25-14-12-23(13-15-25)24(20-28)18-22-11-16-26-27(19-22)31-21-30-26/h11-16,18-19H,2-10,17,21H2,1H3
InChIKeyFQDAKPGSVATEKL-UHFFFAOYSA-N
MW419.57 g/mol
LogP7.39
Rot. Bonds13

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

3-(1,3-benzodioxol-5-yl)-2-(4-undecoxyphenyl)prop-2-enenitrile (PubChem CID 123164306) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-(4-undecoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-(4-undecoxyphenyl)prop-2-enenitrile
PubChem CID123164306
Molecular FormulaC27H33NO3
Molecular Weight419.57 g/mol
Exact Mass419.25
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-(4-undecoxyphenyl)prop-2-enenitrile
SMILESCCCCCCCCCCCOc1ccc(C(C#N)=Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H33NO3/c1-2-3-4-5-6-7-8-9-10-17-29-25-14-12-23(13-15-25)24(20-28)18-22-11-16-26-27(19-22)31-21-30-26/h11-16,18-19H,2-10,17,21H2,1H3
InChIKeyFQDAKPGSVATEKL-UHFFFAOYSA-N
XLogP7.39
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 57.39
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-(1,3-benzodioxol-5-yl)-2-[4-(11-hydroxyundecoxy)phenyl]prop-2-enenitrile
CID 71272321
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(8-hydroxyoctoxy)phenyl]prop-2-enenitrile
CID 71272409
2-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3,5-dimethoxyphenyl)prop-2-enenitrile
CID 123199788
3-(3,5-dimethoxyphenyl)-2-(4-octoxyphenyl)prop-2-enenitrile
CID 123420265
2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile
CID 54280017
(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
3-[4-[2-cyano-2-(4-dodecoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-2-(4-dodecoxyphenyl)prop-2-enenitrile
CID 69448432
3-(1,3-benzodioxol-5-yl)-2-[(4-butoxybenzoyl)amino]prop-2-enoic acid
CID 2908663
[4-[(E)-2-cyano-2-[4-[(Z)-1-cyano-2-(4-tetradecoxyphenyl)ethenyl]phenyl]ethenyl]phenyl] 3-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoate
CID 177440858
1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]phenoxy]undecyl 2-methylprop-2-enoate
CID 89415638
11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
CID 90271439
11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-(hydroxymethyl)phenoxy]undecyl 2-methylprop-2-enoate
CID 90277023

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(4-undecoxyphenyl)prop-2-enenitrile?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(4-undecoxyphenyl)prop-2-enenitrile (CID 123164306) is 3-(1,3-benzodioxol-5-yl)-2-(4-undecoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-(4-undecoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-(4-undecoxyphenyl)prop-2-enenitrile is CCCCCCCCCCCOc1ccc(C(C#N)=Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-(4-undecoxyphenyl)prop-2-enenitrile?
The InChIKey is FQDAKPGSVATEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO3/c1-2-3-4-5-6-7-8-9-10-17-29-25-14-12-23(13-15-25)24(20-28)18-22-11-16-26-27(19-22)31-21-30-26/h11-16,18-19H,2-10,17,21H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-(4-undecoxyphenyl)prop-2-enenitrile?
3-(1,3-benzodioxol-5-yl)-2-(4-undecoxyphenyl)prop-2-enenitrile has a molecular weight of 419.57 g/mol, XLogP of 7.39, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-(4-undecoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 123164306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).