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

C11H11BrO3 — CID 167435362

IUPAC(Z)-3-bromo-3-(3,4-dimethoxyphenyl)prop-2-enal
SMILESCOc1ccc(/C(Br)=C/C=O)cc1OC
InChIInChI=1S/C11H11BrO3/c1-14-10-4-3-8(7-11(10)15-2)9(12)5-6-13/h3-7H,1-2H3/b9-5-
InChIKeyOPTZGMDQPQYMRL-UITAMQMPSA-N
MW271.11 g/mol
LogP2.64
Rot. Bonds4

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

(Z)-3-bromo-3-(3,4-dimethoxyphenyl)prop-2-enal (PubChem CID 167435362) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is (Z)-3-bromo-3-(3,4-dimethoxyphenyl)prop-2-enal.

Molecular Properties

Compound Name(Z)-3-bromo-3-(3,4-dimethoxyphenyl)prop-2-enal
PubChem CID167435362
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name(Z)-3-bromo-3-(3,4-dimethoxyphenyl)prop-2-enal
SMILESCOc1ccc(/C(Br)=C/C=O)cc1OC
InChIInChI=1S/C11H11BrO3/c1-14-10-4-3-8(7-11(10)15-2)9(12)5-6-13/h3-7H,1-2H3/b9-5-
InChIKeyOPTZGMDQPQYMRL-UITAMQMPSA-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

3,3-bis(3,4-dimethoxyphenyl)prop-2-enal
CID 14347231
(Z)-3-(3,4-dimethoxyphenyl)-4-methylpent-2-enal
CID 10752162
(Z)-3-bromo-3-(2,3,4-trimethoxyphenyl)prop-2-enal
CID 175146337
(2E)-2-(3,4-dimethoxyphenyl)penta-2,4-dienoic acid
CID 88648997
3,4-dimethoxybenzoic acid;methanol
CID 144580050
(Z)-2-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-enal
CID 12523502
(E)-3-chloro-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enal
CID 5386812
4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one
CID 10154443
(2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoic acid
CID 102250078
methyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 7061616
2-(3,4-dimethoxyphenyl)-2-oxoacetyl chloride
CID 141177100
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422

Frequently Asked Questions

What is the IUPAC name of (Z)-3-bromo-3-(3,4-dimethoxyphenyl)prop-2-enal?
The IUPAC name of (Z)-3-bromo-3-(3,4-dimethoxyphenyl)prop-2-enal (CID 167435362) is (Z)-3-bromo-3-(3,4-dimethoxyphenyl)prop-2-enal.
What is the SMILES notation for (Z)-3-bromo-3-(3,4-dimethoxyphenyl)prop-2-enal?
The canonical SMILES for (Z)-3-bromo-3-(3,4-dimethoxyphenyl)prop-2-enal is COc1ccc(/C(Br)=C/C=O)cc1OC.
What is the InChIKey of (Z)-3-bromo-3-(3,4-dimethoxyphenyl)prop-2-enal?
The InChIKey is OPTZGMDQPQYMRL-UITAMQMPSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-14-10-4-3-8(7-11(10)15-2)9(12)5-6-13/h3-7H,1-2H3/b9-5-.
What are the key properties of (Z)-3-bromo-3-(3,4-dimethoxyphenyl)prop-2-enal?
(Z)-3-bromo-3-(3,4-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 (Z)-3-bromo-3-(3,4-dimethoxyphenyl)prop-2-enal is sourced from PubChem (CID 167435362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).