(Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile

C19H15NO5 — CID 47046491

IUPAC(Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)C(=O)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C19H15NO5/c1-22-15-5-3-12(8-17(15)23-2)7-14(10-20)19(21)13-4-6-16-18(9-13)25-11-24-16/h3-9H,11H2,1-2H3/b14-7-
InChIKeyHXRGSICZLRTDDB-AUWJEWJLSA-N
MW337.33 g/mol
LogP3.22
Rot. Bonds5

About (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile

(Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 47046491) has the molecular formula C19H15NO5 and a molecular weight of 337.33 g/mol. Its IUPAC name is (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
PubChem CID47046491
Molecular FormulaC19H15NO5
Molecular Weight337.33 g/mol
Exact Mass337.10
IUPAC Name(Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)C(=O)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C19H15NO5/c1-22-15-5-3-12(8-17(15)23-2)7-14(10-20)19(21)13-4-6-16-18(9-13)25-11-24-16/h3-9H,11H2,1-2H3/b14-7-
InChIKeyHXRGSICZLRTDDB-AUWJEWJLSA-N
XLogP3.22
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-2-(4-methylbenzoyl)prop-2-enenitrile
CID 6184524
(Z)-2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 83955527
(Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile
CID 47046452
methyl (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 768567
(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 147548701
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6214101
(E)-3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 6069350
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
(E)-3-(3,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336292
(E)-3-(3,4-dimethoxyphenyl)-2-(furan-2-carbonyl)prop-2-enenitrile
CID 9335407
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6116921
(E)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(4-fluorobenzoyl)prop-2-enenitrile
CID 9338156

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile (CID 47046491) is (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile is COc1ccc(/C=C(/C#N)C(=O)c2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is HXRGSICZLRTDDB-AUWJEWJLSA-N. The full InChI is InChI=1S/C19H15NO5/c1-22-15-5-3-12(8-17(15)23-2)7-14(10-20)19(21)13-4-6-16-18(9-13)25-11-24-16/h3-9H,11H2,1-2H3/b14-7-.
What are the key properties of (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile?
(Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 337.33 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 47046491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).