2-benzoyl-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enenitrile

C19H13NO3 — CID 4995240

IUPAC2-benzoyl-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enenitrile
SMILESCOc1cccc2cc(C=C(C#N)C(=O)c3ccccc3)oc12
InChIInChI=1S/C19H13NO3/c1-22-17-9-5-8-14-10-16(23-19(14)17)11-15(12-20)18(21)13-6-3-2-4-7-13/h2-11H,1H3
InChIKeyIDPJPAIKZPBMKF-UHFFFAOYSA-N
MW303.32 g/mol
LogP4.23
Rot. Bonds4

About 2-benzoyl-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enenitrile

2-benzoyl-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enenitrile (PubChem CID 4995240) has the molecular formula C19H13NO3 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-benzoyl-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-benzoyl-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enenitrile
PubChem CID4995240
Molecular FormulaC19H13NO3
Molecular Weight303.32 g/mol
Exact Mass303.09
IUPAC Name2-benzoyl-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enenitrile
SMILESCOc1cccc2cc(C=C(C#N)C(=O)c3ccccc3)oc12
InChIInChI=1S/C19H13NO3/c1-22-17-9-5-8-14-10-16(23-19(14)17)11-15(12-20)18(21)13-6-3-2-4-7-13/h2-11H,1H3
InChIKeyIDPJPAIKZPBMKF-UHFFFAOYSA-N
XLogP4.23
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 21142147
(E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 5345651
(Z)-2-benzoyl-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 74766270
(2-methoxyphenyl) (E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoate
CID 24592521
(E)-2-benzoyl-3-(5-bromofuran-2-yl)prop-2-enenitrile
CID 13327668
(E)-1-(7-methoxy-1-benzofuran-2-yl)-3-phenylprop-2-en-1-one
CID 8830594
ethyl (Z)-2-cyano-3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 23428351
(E)-2-(4-methoxybenzoyl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile
CID 8828969
(E)-3-(5-bromo-2-methoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336401
(E)-3-(1-benzofuran-2-yl)-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 24582653
(E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile
CID 7995075
3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 4864388

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enenitrile?
The IUPAC name of 2-benzoyl-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enenitrile (CID 4995240) is 2-benzoyl-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enenitrile.
What is the SMILES notation for 2-benzoyl-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enenitrile?
The canonical SMILES for 2-benzoyl-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enenitrile is COc1cccc2cc(C=C(C#N)C(=O)c3ccccc3)oc12.
What is the InChIKey of 2-benzoyl-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enenitrile?
The InChIKey is IDPJPAIKZPBMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO3/c1-22-17-9-5-8-14-10-16(23-19(14)17)11-15(12-20)18(21)13-6-3-2-4-7-13/h2-11H,1H3.
What are the key properties of 2-benzoyl-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enenitrile?
2-benzoyl-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enenitrile has a molecular weight of 303.32 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enenitrile is sourced from PubChem (CID 4995240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).