(E)-3-(4-ethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile

C19H17NO3 — CID 9336384

IUPAC(E)-3-(4-ethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
SMILESCCOc1ccc(/C=C(\C#N)C(=O)c2ccccc2OC)cc1
InChIInChI=1S/C19H17NO3/c1-3-23-16-10-8-14(9-11-16)12-15(13-20)19(21)17-6-4-5-7-18(17)22-2/h4-12H,3H2,1-2H3/b15-12+
InChIKeyRPLKBQVIZXQHSP-NTCAYCPXSA-N
MW307.35 g/mol
LogP3.88
Rot. Bonds6

About (E)-3-(4-ethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile

(E)-3-(4-ethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile (PubChem CID 9336384) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-ethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
PubChem CID9336384
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name(E)-3-(4-ethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
SMILESCCOc1ccc(/C=C(\C#N)C(=O)c2ccccc2OC)cc1
InChIInChI=1S/C19H17NO3/c1-3-23-16-10-8-14(9-11-16)12-15(13-20)19(21)17-6-4-5-7-18(17)22-2/h4-12H,3H2,1-2H3/b15-12+
InChIKeyRPLKBQVIZXQHSP-NTCAYCPXSA-N
XLogP3.88
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.88
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

(E)-3-(4-ethoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337040
(E)-3-(3,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336292
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
(2E,4E)-2-(2-methoxybenzoyl)-4-methyl-5-phenylpenta-2,4-dienenitrile
CID 9336325
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 27395483
(E)-3-(4-ethoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566915
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884636
(E)-2-(2-methoxybenzoyl)-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile
CID 9336518
(E)-2-(2-methoxybenzoyl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 9336234
[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884672
(E)-3-(5-bromo-2-methoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336401

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-ethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile (CID 9336384) is (E)-3-(4-ethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-ethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-ethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile is CCOc1ccc(/C=C(\C#N)C(=O)c2ccccc2OC)cc1.
What is the InChIKey of (E)-3-(4-ethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile?
The InChIKey is RPLKBQVIZXQHSP-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H17NO3/c1-3-23-16-10-8-14(9-11-16)12-15(13-20)19(21)17-6-4-5-7-18(17)22-2/h4-12H,3H2,1-2H3/b15-12+.
What are the key properties of (E)-3-(4-ethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile?
(E)-3-(4-ethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile has a molecular weight of 307.35 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile is sourced from PubChem (CID 9336384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).