(E)-3-(3-ethoxy-2-methoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile

C20H19NO4 — CID 8828931

IUPAC(E)-3-(3-ethoxy-2-methoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
SMILESCCOc1cccc(/C=C(\C#N)C(=O)c2ccc(OC)cc2)c1OC
InChIInChI=1S/C20H19NO4/c1-4-25-18-7-5-6-15(20(18)24-3)12-16(13-21)19(22)14-8-10-17(23-2)11-9-14/h5-12H,4H2,1-3H3/b16-12+
InChIKeyRGHQMKNBTRSDOV-FOWTUZBSSA-N
MW337.38 g/mol
LogP3.89
Rot. Bonds7

About (E)-3-(3-ethoxy-2-methoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile

(E)-3-(3-ethoxy-2-methoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile (PubChem CID 8828931) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is (E)-3-(3-ethoxy-2-methoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-ethoxy-2-methoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
PubChem CID8828931
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name(E)-3-(3-ethoxy-2-methoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
SMILESCCOc1cccc(/C=C(\C#N)C(=O)c2ccc(OC)cc2)c1OC
InChIInChI=1S/C20H19NO4/c1-4-25-18-7-5-6-15(20(18)24-3)12-16(13-21)19(22)14-8-10-17(23-2)11-9-14/h5-12H,4H2,1-3H3/b16-12+
InChIKeyRGHQMKNBTRSDOV-FOWTUZBSSA-N
XLogP3.89
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.89
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)-3-(3-ethoxy-2-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 6213625
methyl 4-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 18230155
(E)-2-cyano-3-(3-ethoxy-2-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7966992
2-cyano-3-[2-[2-(2-ethoxyphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 22684435
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828952
(E)-2-(4-fluorobenzoyl)-3-naphthalen-1-ylprop-2-enenitrile
CID 9337835
(E)-2-(4-methoxybenzoyl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile
CID 8828969
(E)-3-(2,6-difluorophenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828834
methyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 6138999
[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 6524660
(Z)-3-(2-ethoxy-3-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 20988799
1-ethoxy-2-methoxy-3-[(Z)-2-nitrobut-1-enyl]benzene
CID 55016783

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-ethoxy-2-methoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-ethoxy-2-methoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile (CID 8828931) is (E)-3-(3-ethoxy-2-methoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-ethoxy-2-methoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-ethoxy-2-methoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile is CCOc1cccc(/C=C(\C#N)C(=O)c2ccc(OC)cc2)c1OC.
What is the InChIKey of (E)-3-(3-ethoxy-2-methoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile?
The InChIKey is RGHQMKNBTRSDOV-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H19NO4/c1-4-25-18-7-5-6-15(20(18)24-3)12-16(13-21)19(22)14-8-10-17(23-2)11-9-14/h5-12H,4H2,1-3H3/b16-12+.
What are the key properties of (E)-3-(3-ethoxy-2-methoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile?
(E)-3-(3-ethoxy-2-methoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile has a molecular weight of 337.38 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-ethoxy-2-methoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile is sourced from PubChem (CID 8828931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).