(2-cyanophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate

C18H14BrNO3 — CID 7571341

IUPAC(2-cyanophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(Br)cc1/C=C/C(=O)OCc1ccccc1C#N
InChIInChI=1S/C18H14BrNO3/c1-22-17-8-7-16(19)10-13(17)6-9-18(21)23-12-15-5-3-2-4-14(15)11-20/h2-10H,12H2,1H3/b9-6+
InChIKeyVWYVOAIVTDQDBO-RMKNXTFCSA-N
MW372.22 g/mol
LogP4.09
Rot. Bonds5

About (2-cyanophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate

(2-cyanophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate (PubChem CID 7571341) has the molecular formula C18H14BrNO3 and a molecular weight of 372.22 g/mol. Its IUPAC name is (2-cyanophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
PubChem CID7571341
Molecular FormulaC18H14BrNO3
Molecular Weight372.22 g/mol
Exact Mass371.02
IUPAC Name(2-cyanophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(Br)cc1/C=C/C(=O)OCc1ccccc1C#N
InChIInChI=1S/C18H14BrNO3/c1-22-17-8-7-16(19)10-13(17)6-9-18(21)23-12-15-5-3-2-4-14(15)11-20/h2-10H,12H2,1H3/b9-6+
InChIKeyVWYVOAIVTDQDBO-RMKNXTFCSA-N
XLogP4.09
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 ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2-cyanophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-cyanophenyl)methyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 8559782
(2-cyanophenyl)methyl (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8887692
(2-cyanophenyl)methyl (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 8887629
(3-chlorophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7485964
(5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7971522
(4-bromo-2-fluorophenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653657
2-[[4-bromo-2-(2-nitroethenyl)phenoxy]methyl]benzonitrile
CID 1494564
(2-ethoxyphenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 19206569
(2-cyanophenyl)methyl 2,6-dimethoxybenzoate
CID 4784820
methyl (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 102535216
[2-(tert-butylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7971426
(2-cyanophenyl)methyl 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 3897545

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
The IUPAC name of (2-cyanophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate (CID 7571341) is (2-cyanophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (2-cyanophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (2-cyanophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate is COc1ccc(Br)cc1/C=C/C(=O)OCc1ccccc1C#N.
What is the InChIKey of (2-cyanophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
The InChIKey is VWYVOAIVTDQDBO-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H14BrNO3/c1-22-17-8-7-16(19)10-13(17)6-9-18(21)23-12-15-5-3-2-4-14(15)11-20/h2-10H,12H2,1H3/b9-6+.
What are the key properties of (2-cyanophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
(2-cyanophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate has a molecular weight of 372.22 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7571341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).