(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile

C17H13NO4 — CID 147548701

IUPAC(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)c2ccc3c(c2)OCO3)ccc1O
InChIInChI=1S/C17H13NO4/c1-20-16-7-11(2-4-14(16)19)6-13(9-18)12-3-5-15-17(8-12)22-10-21-15/h2-8,19H,10H2,1H3/b13-6+
InChIKeyFQIQLSALYIBGQC-AWNIVKPZSA-N
MW295.29 g/mol
LogP3.19
Rot. Bonds3

About (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile

(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile (PubChem CID 147548701) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
PubChem CID147548701
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)c2ccc3c(c2)OCO3)ccc1O
InChIInChI=1S/C17H13NO4/c1-20-16-7-11(2-4-14(16)19)6-13(9-18)12-3-5-15-17(8-12)22-10-21-15/h2-8,19H,10H2,1H3/b13-6+
InChIKeyFQIQLSALYIBGQC-AWNIVKPZSA-N
XLogP3.19
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.19
H-Bond Donors ≤ 51
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

(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enenitrile
CID 124669632
(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374752
(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile
CID 126373200
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-(2,5-dimethoxyphenyl)prop-2-enenitrile
CID 126370485
(Z)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)prop-2-enenitrile
CID 6015742
(E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enenitrile
CID 126367090
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8858391
(Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 47046491
3-(1,3-benzodioxol-5-yl)-2-(3,4-dichlorophenyl)prop-2-enenitrile
CID 2959134
(Z)-2-(1,3-benzodioxol-5-yl)-3-(3,5-dibromophenyl)prop-2-enenitrile
CID 127029468
(E)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enenitrile
CID 126370869

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile (CID 147548701) is (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile is COc1cc(/C=C(\C#N)c2ccc3c(c2)OCO3)ccc1O.
What is the InChIKey of (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile?
The InChIKey is FQIQLSALYIBGQC-AWNIVKPZSA-N. The full InChI is InChI=1S/C17H13NO4/c1-20-16-7-11(2-4-14(16)19)6-13(9-18)12-3-5-15-17(8-12)22-10-21-15/h2-8,19H,10H2,1H3/b13-6+.
What are the key properties of (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile?
(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile has a molecular weight of 295.29 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 147548701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).