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

C18H15NO4 — CID 126370485

IUPAC(E)-2-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(OC)c(/C=C(/C#N)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H15NO4/c1-20-15-4-6-16(21-2)13(8-15)7-14(10-19)12-3-5-17-18(9-12)23-11-22-17/h3-9H,11H2,1-2H3/b14-7-
InChIKeyRYVOSEITZNXXLI-AUWJEWJLSA-N
MW309.32 g/mol
LogP3.50
Rot. Bonds4

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

(E)-2-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 126370485) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is (E)-2-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile
PubChem CID126370485
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name(E)-2-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(OC)c(/C=C(/C#N)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H15NO4/c1-20-15-4-6-16(21-2)13(8-15)7-14(10-19)12-3-5-17-18(9-12)23-11-22-17/h3-9H,11H2,1-2H3/b14-7-
InChIKeyRYVOSEITZNXXLI-AUWJEWJLSA-N
XLogP3.50
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 1082604
2-(3-bromophenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 3575268
(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 147548701
(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 977708
4-[(E)-1-cyano-2-(2,5-dimethoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide
CID 22299248
(Z)-2-[4-[(Z)-1-cyano-2-(2,4-dimethoxyphenyl)ethenyl]phenyl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 6005345
3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4223577
2-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3,5-dimethoxyphenyl)prop-2-enenitrile
CID 123199788
(E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enenitrile
CID 126367090
(E)-2-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enenitrile
CID 102248892
(E)-2-(1,3-benzodioxol-5-yl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 126369462
3-(6-ethoxy-1,3-benzodioxol-5-yl)-2-(4-methylphenyl)prop-2-enenitrile
CID 2974015

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile (CID 126370485) is (E)-2-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile is COc1ccc(OC)c(/C=C(/C#N)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of (E)-2-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is RYVOSEITZNXXLI-AUWJEWJLSA-N. The full InChI is InChI=1S/C18H15NO4/c1-20-15-4-6-16(21-2)13(8-15)7-14(10-19)12-3-5-17-18(9-12)23-11-22-17/h3-9H,11H2,1-2H3/b14-7-.
What are the key properties of (E)-2-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile?
(E)-2-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 309.32 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 126370485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).