(E)-3-(3,4-dimethoxyphenyl)-2-(furan-2-carbonyl)prop-2-enenitrile

C16H13NO4 — CID 9335407

IUPAC(E)-3-(3,4-dimethoxyphenyl)-2-(furan-2-carbonyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)C(=O)c2ccco2)cc1OC
InChIInChI=1S/C16H13NO4/c1-19-13-6-5-11(9-15(13)20-2)8-12(10-17)16(18)14-4-3-7-21-14/h3-9H,1-2H3/b12-8+
InChIKeyHXOGPYUCQGAYCR-XYOKQWHBSA-N
MW283.28 g/mol
LogP3.09
Rot. Bonds5

About (E)-3-(3,4-dimethoxyphenyl)-2-(furan-2-carbonyl)prop-2-enenitrile

(E)-3-(3,4-dimethoxyphenyl)-2-(furan-2-carbonyl)prop-2-enenitrile (PubChem CID 9335407) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-2-(furan-2-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-2-(furan-2-carbonyl)prop-2-enenitrile
PubChem CID9335407
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-2-(furan-2-carbonyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)C(=O)c2ccco2)cc1OC
InChIInChI=1S/C16H13NO4/c1-19-13-6-5-11(9-15(13)20-2)8-12(10-17)16(18)14-4-3-7-21-14/h3-9H,1-2H3/b12-8+
InChIKeyHXOGPYUCQGAYCR-XYOKQWHBSA-N
XLogP3.09
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-2-(furan-2-carbonyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 9335552
(E)-3-(3,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336292
2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3976690
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6116921
N-[4-[(E)-2-cyano-3-(furan-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 9335339
(E)-2-(furan-2-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 9335436
(E)-3-[4-(cyanomethoxy)phenyl]-2-(furan-2-carbonyl)prop-2-enenitrile
CID 9336152
[4-[(E)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] furan-2-carboxylate
CID 7024136
[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenyl] furan-2-carboxylate
CID 17372950
(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 27422712
(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-2-(furan-2-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-2-(furan-2-carbonyl)prop-2-enenitrile (CID 9335407) is (E)-3-(3,4-dimethoxyphenyl)-2-(furan-2-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-2-(furan-2-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-2-(furan-2-carbonyl)prop-2-enenitrile is COc1ccc(/C=C(\C#N)C(=O)c2ccco2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-2-(furan-2-carbonyl)prop-2-enenitrile?
The InChIKey is HXOGPYUCQGAYCR-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H13NO4/c1-19-13-6-5-11(9-15(13)20-2)8-12(10-17)16(18)14-4-3-7-21-14/h3-9H,1-2H3/b12-8+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-2-(furan-2-carbonyl)prop-2-enenitrile?
(E)-3-(3,4-dimethoxyphenyl)-2-(furan-2-carbonyl)prop-2-enenitrile has a molecular weight of 283.28 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-2-(furan-2-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 9335407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).