(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile

C21H20BrNO4 — CID 27395483

IUPAC(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
SMILESCCCOc1c(Br)cc(/C=C(\C#N)C(=O)c2ccccc2OC)cc1OC
InChIInChI=1S/C21H20BrNO4/c1-4-9-27-21-17(22)11-14(12-19(21)26-3)10-15(13-23)20(24)16-7-5-6-8-18(16)25-2/h5-8,10-12H,4,9H2,1-3H3/b15-10+
InChIKeyFIJDAVAWYSJRRE-XNTDXEJSSA-N
MW430.30 g/mol
LogP5.04
Rot. Bonds8

About (E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile

(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile (PubChem CID 27395483) has the molecular formula C21H20BrNO4 and a molecular weight of 430.30 g/mol. Its IUPAC name is (E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
PubChem CID27395483
Molecular FormulaC21H20BrNO4
Molecular Weight430.30 g/mol
Exact Mass429.06
IUPAC Name(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
SMILESCCCOc1c(Br)cc(/C=C(\C#N)C(=O)c2ccccc2OC)cc1OC
InChIInChI=1S/C21H20BrNO4/c1-4-9-27-21-17(22)11-14(12-19(21)26-3)10-15(13-23)20(24)16-7-5-6-8-18(16)25-2/h5-8,10-12H,4,9H2,1-3H3/b15-10+
InChIKeyFIJDAVAWYSJRRE-XNTDXEJSSA-N
XLogP5.04
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.30
LogP ≤ 55.04
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

methyl (Z)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enoate
CID 2688356
(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 18268921
(E)-3-(3,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336292
(E)-3-(4-ethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336384
2-methoxyethyl (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyanoprop-2-enoate
CID 2634148
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 4023833
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 99881486
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enamide
CID 51138298
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 17370414
(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336653
ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoate
CID 19580236
(E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 5345651

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile (CID 27395483) is (E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile is CCCOc1c(Br)cc(/C=C(\C#N)C(=O)c2ccccc2OC)cc1OC.
What is the InChIKey of (E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile?
The InChIKey is FIJDAVAWYSJRRE-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H20BrNO4/c1-4-9-27-21-17(22)11-14(12-19(21)26-3)10-15(13-23)20(24)16-7-5-6-8-18(16)25-2/h5-8,10-12H,4,9H2,1-3H3/b15-10+.
What are the key properties of (E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile?
(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile has a molecular weight of 430.30 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile is sourced from PubChem (CID 27395483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).