(E)-3-(5-bromo-2-methoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile

C18H14BrNO3 — CID 9336401

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
SMILESCOc1ccc(Br)cc1/C=C(\C#N)C(=O)c1ccccc1OC
InChIInChI=1S/C18H14BrNO3/c1-22-16-8-7-14(19)10-12(16)9-13(11-20)18(21)15-5-3-4-6-17(15)23-2/h3-10H,1-2H3/b13-9+
InChIKeyCALVUEXJZTURNB-UKTHLTGXSA-N
MW372.22 g/mol
LogP4.26
Rot. Bonds5

About (E)-3-(5-bromo-2-methoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile

(E)-3-(5-bromo-2-methoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile (PubChem CID 9336401) has the molecular formula C18H14BrNO3 and a molecular weight of 372.22 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
PubChem CID9336401
Molecular FormulaC18H14BrNO3
Molecular Weight372.22 g/mol
Exact Mass371.02
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
SMILESCOc1ccc(Br)cc1/C=C(\C#N)C(=O)c1ccccc1OC
InChIInChI=1S/C18H14BrNO3/c1-22-16-8-7-14(19)10-12(16)9-13(11-20)18(21)15-5-3-4-6-17(15)23-2/h3-10H,1-2H3/b13-9+
InChIKeyCALVUEXJZTURNB-UKTHLTGXSA-N
XLogP4.26
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 54.26
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-(3,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336292
(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337337
(Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 92967950
(Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 124660759
(E)-3-(1H-indol-3-yl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336304
N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 3134860
(Z)-2-benzoyl-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 74766270
(2E,4E)-2-(2-methoxybenzoyl)-4-methyl-5-phenylpenta-2,4-dienenitrile
CID 9336325
(E)-3-(4-ethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336384
(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 27395483
(E)-2-(2-methoxybenzoyl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 9336234
(E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
CID 6993290

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile (CID 9336401) is (E)-3-(5-bromo-2-methoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile is COc1ccc(Br)cc1/C=C(\C#N)C(=O)c1ccccc1OC.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile?
The InChIKey is CALVUEXJZTURNB-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H14BrNO3/c1-22-16-8-7-14(19)10-12(16)9-13(11-20)18(21)15-5-3-4-6-17(15)23-2/h3-10H,1-2H3/b13-9+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile?
(E)-3-(5-bromo-2-methoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile has a molecular weight of 372.22 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile is sourced from PubChem (CID 9336401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).