4-[(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile

C17H12BrNO3 — CID 60593948

IUPAC4-[(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile
SMILESCOc1cc(/C=C/C(=O)c2ccc(C#N)cc2)c(Br)cc1O
InChIInChI=1S/C17H12BrNO3/c1-22-17-8-13(14(18)9-16(17)21)6-7-15(20)12-4-2-11(10-19)3-5-12/h2-9,21H,1H3/b7-6+
InChIKeyISOYJVWZNOHIMH-VOTSOKGWSA-N
MW358.19 g/mol
LogP3.93
Rot. Bonds4

About 4-[(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile

4-[(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile (PubChem CID 60593948) has the molecular formula C17H12BrNO3 and a molecular weight of 358.19 g/mol. Its IUPAC name is 4-[(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile
PubChem CID60593948
Molecular FormulaC17H12BrNO3
Molecular Weight358.19 g/mol
Exact Mass357.00
IUPAC Name4-[(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile
SMILESCOc1cc(/C=C/C(=O)c2ccc(C#N)cc2)c(Br)cc1O
InChIInChI=1S/C17H12BrNO3/c1-22-17-8-13(14(18)9-16(17)21)6-7-15(20)12-4-2-11(10-19)3-5-12/h2-9,21H,1H3/b7-6+
InChIKeyISOYJVWZNOHIMH-VOTSOKGWSA-N
XLogP3.93
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 76871231
(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 60593840
3-methoxy-4-[(E)-3-oxo-3-(3,4,5-trihydroxyphenyl)prop-1-enyl]benzonitrile
CID 172559228
4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]benzonitrile
CID 27112158
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 76871381
4-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile
CID 18076906
2-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide
CID 29356514
4-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 27112248
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 7515461
1-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea
CID 43071491
4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7947742
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(5-chloro-2,4-dimethoxyphenyl)prop-2-en-1-one
CID 76871272

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile?
The IUPAC name of 4-[(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile (CID 60593948) is 4-[(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile is COc1cc(/C=C/C(=O)c2ccc(C#N)cc2)c(Br)cc1O.
What is the InChIKey of 4-[(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile?
The InChIKey is ISOYJVWZNOHIMH-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H12BrNO3/c1-22-17-8-13(14(18)9-16(17)21)6-7-15(20)12-4-2-11(10-19)3-5-12/h2-9,21H,1H3/b7-6+.
What are the key properties of 4-[(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile?
4-[(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile has a molecular weight of 358.19 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile is sourced from PubChem (CID 60593948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).