(E)-2-(furan-2-carbonyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile

C15H11NO4 — CID 9335552

IUPAC(E)-2-(furan-2-carbonyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)C(=O)c2ccco2)cc1O
InChIInChI=1S/C15H11NO4/c1-19-13-5-4-10(8-12(13)17)7-11(9-16)15(18)14-3-2-6-20-14/h2-8,17H,1H3/b11-7+
InChIKeyYTVMKKWTTROLHH-YRNVUSSQSA-N
MW269.26 g/mol
LogP2.78
Rot. Bonds4

About (E)-2-(furan-2-carbonyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile

(E)-2-(furan-2-carbonyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile (PubChem CID 9335552) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is (E)-2-(furan-2-carbonyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(furan-2-carbonyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
PubChem CID9335552
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Name(E)-2-(furan-2-carbonyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)C(=O)c2ccco2)cc1O
InChIInChI=1S/C15H11NO4/c1-19-13-5-4-10(8-12(13)17)7-11(9-16)15(18)14-3-2-6-20-14/h2-8,17H,1H3/b11-7+
InChIKeyYTVMKKWTTROLHH-YRNVUSSQSA-N
XLogP2.78
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.78
H-Bond Donors ≤ 51
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)-3-(3,4-dimethoxyphenyl)-2-(furan-2-carbonyl)prop-2-enenitrile
CID 9335407
(E)-3-[4-(cyanomethoxy)phenyl]-2-(furan-2-carbonyl)prop-2-enenitrile
CID 9336152
prop-2-enyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 7972729
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
2-methoxyethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 6211834
(Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 21142147
ethyl 4-[(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7481295
(E)-3-(3,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336292
2-thiophen-2-ylethyl 2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 54457878
methyl 4-[[4-[(E)-2-cyano-3-(furan-2-yl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 9335594
2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3976690

Frequently Asked Questions

What is the IUPAC name of (E)-2-(furan-2-carbonyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(furan-2-carbonyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile (CID 9335552) is (E)-2-(furan-2-carbonyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(furan-2-carbonyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(furan-2-carbonyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile is COc1ccc(/C=C(\C#N)C(=O)c2ccco2)cc1O.
What is the InChIKey of (E)-2-(furan-2-carbonyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile?
The InChIKey is YTVMKKWTTROLHH-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H11NO4/c1-19-13-5-4-10(8-12(13)17)7-11(9-16)15(18)14-3-2-6-20-14/h2-8,17H,1H3/b11-7+.
What are the key properties of (E)-2-(furan-2-carbonyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile?
(E)-2-(furan-2-carbonyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 269.26 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(furan-2-carbonyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 9335552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).