(E)-2-bromo-3-(2,4-dimethoxyphenyl)prop-2-enal

C11H11BrO3 — CID 143192374

IUPAC(E)-2-bromo-3-(2,4-dimethoxyphenyl)prop-2-enal
SMILESCOc1ccc(/C=C(/Br)C=O)c(OC)c1
InChIInChI=1S/C11H11BrO3/c1-14-10-4-3-8(5-9(12)7-13)11(6-10)15-2/h3-7H,1-2H3/b9-5+
InChIKeyFTWHIXMWWYOVIG-WEVVVXLNSA-N
MW271.11 g/mol
LogP2.64
Rot. Bonds4

About (E)-2-bromo-3-(2,4-dimethoxyphenyl)prop-2-enal

(E)-2-bromo-3-(2,4-dimethoxyphenyl)prop-2-enal (PubChem CID 143192374) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is (E)-2-bromo-3-(2,4-dimethoxyphenyl)prop-2-enal.

Molecular Properties

Compound Name(E)-2-bromo-3-(2,4-dimethoxyphenyl)prop-2-enal
PubChem CID143192374
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name(E)-2-bromo-3-(2,4-dimethoxyphenyl)prop-2-enal
SMILESCOc1ccc(/C=C(/Br)C=O)c(OC)c1
InChIInChI=1S/C11H11BrO3/c1-14-10-4-3-8(5-9(12)7-13)11(6-10)15-2/h3-7H,1-2H3/b9-5+
InChIKeyFTWHIXMWWYOVIG-WEVVVXLNSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4-dimethoxyphenyl)methylidene]-3-methylbutanal
CID 79016965
1-(3-bromo-2-methylprop-1-enyl)-2,4-dimethoxybenzene
CID 79322600
(E)-2-bromo-3-(3-methoxyphenyl)prop-2-enal
CID 172528523
2,4-dimethoxy-1-[(Z)-2-nitroprop-1-enyl]benzene
CID 5374508
2,4-dimethoxy-1-[2-(4-methylphenyl)prop-1-enyl]benzene
CID 59073216
O-[(E)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl] N-ethylcarbamothioate
CID 88868771
3-(2,4-dimethoxyphenyl)-2-methyl-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54173352
(Z)-2-[4-[(Z)-1-cyano-2-(2,4-dimethoxyphenyl)ethenyl]phenyl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 6005345
1-(2,4-dimethoxyphenyl)-N-methylmethanimine
CID 518060
(Z)-3-(2,4-dimethoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83955645
propan-2-yl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxobutanoate
CID 21237148
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465

Frequently Asked Questions

What is the IUPAC name of (E)-2-bromo-3-(2,4-dimethoxyphenyl)prop-2-enal?
The IUPAC name of (E)-2-bromo-3-(2,4-dimethoxyphenyl)prop-2-enal (CID 143192374) is (E)-2-bromo-3-(2,4-dimethoxyphenyl)prop-2-enal.
What is the SMILES notation for (E)-2-bromo-3-(2,4-dimethoxyphenyl)prop-2-enal?
The canonical SMILES for (E)-2-bromo-3-(2,4-dimethoxyphenyl)prop-2-enal is COc1ccc(/C=C(/Br)C=O)c(OC)c1.
What is the InChIKey of (E)-2-bromo-3-(2,4-dimethoxyphenyl)prop-2-enal?
The InChIKey is FTWHIXMWWYOVIG-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-14-10-4-3-8(5-9(12)7-13)11(6-10)15-2/h3-7H,1-2H3/b9-5+.
What are the key properties of (E)-2-bromo-3-(2,4-dimethoxyphenyl)prop-2-enal?
(E)-2-bromo-3-(2,4-dimethoxyphenyl)prop-2-enal has a molecular weight of 271.11 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-bromo-3-(2,4-dimethoxyphenyl)prop-2-enal is sourced from PubChem (CID 143192374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).