3-chloro-3-(2,4-dimethoxyphenyl)prop-2-enal

C11H11ClO3 — CID 86190919

IUPAC3-chloro-3-(2,4-dimethoxyphenyl)prop-2-enal
SMILESCOc1ccc(C(Cl)=CC=O)c(OC)c1
InChIInChI=1S/C11H11ClO3/c1-14-8-3-4-9(10(12)5-6-13)11(7-8)15-2/h3-7H,1-2H3
InChIKeyIKWCJLVBGAGHIL-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.48
Rot. Bonds4

About 3-chloro-3-(2,4-dimethoxyphenyl)prop-2-enal

3-chloro-3-(2,4-dimethoxyphenyl)prop-2-enal (PubChem CID 86190919) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is 3-chloro-3-(2,4-dimethoxyphenyl)prop-2-enal.

Molecular Properties

Compound Name3-chloro-3-(2,4-dimethoxyphenyl)prop-2-enal
PubChem CID86190919
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name3-chloro-3-(2,4-dimethoxyphenyl)prop-2-enal
SMILESCOc1ccc(C(Cl)=CC=O)c(OC)c1
InChIInChI=1S/C11H11ClO3/c1-14-8-3-4-9(10(12)5-6-13)11(7-8)15-2/h3-7H,1-2H3
InChIKeyIKWCJLVBGAGHIL-UHFFFAOYSA-N
XLogP2.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.48
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

2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
2,4-dimethoxybenzoate
CID 6947027
2-(2,4-dimethoxyphenyl)-2-hydroxyethenone
CID 86181378
(2,4-dimethoxybenzoyl)oxycarbonyl 2,4-dimethoxybenzoate
CID 171476388
bis(4-methoxy-2-prop-2-enoxyphenyl)methanone
CID 134843871
1-(2,4-dimethoxyphenyl)-N-[1-(2,4-dimethoxyphenyl)ethylideneamino]ethanimine
CID 1032559
(5-chlorofuran-2-yl)-(2,4-dimethoxyphenyl)methanone
CID 106690992
1-(2,4-dimethoxyphenyl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione
CID 14018354
(E)-4-(2,4-dimethoxyphenyl)-4-oxobut-2-enoate
CID 6986520
1-(2,4-dimethoxyphenyl)-2-ethyl-2-hydroxybutan-1-one
CID 103446903
(4-bromophenyl) 2,4-dimethoxybenzoate
CID 47098117

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-(2,4-dimethoxyphenyl)prop-2-enal?
The IUPAC name of 3-chloro-3-(2,4-dimethoxyphenyl)prop-2-enal (CID 86190919) is 3-chloro-3-(2,4-dimethoxyphenyl)prop-2-enal.
What is the SMILES notation for 3-chloro-3-(2,4-dimethoxyphenyl)prop-2-enal?
The canonical SMILES for 3-chloro-3-(2,4-dimethoxyphenyl)prop-2-enal is COc1ccc(C(Cl)=CC=O)c(OC)c1.
What is the InChIKey of 3-chloro-3-(2,4-dimethoxyphenyl)prop-2-enal?
The InChIKey is IKWCJLVBGAGHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-14-8-3-4-9(10(12)5-6-13)11(7-8)15-2/h3-7H,1-2H3.
What are the key properties of 3-chloro-3-(2,4-dimethoxyphenyl)prop-2-enal?
3-chloro-3-(2,4-dimethoxyphenyl)prop-2-enal has a molecular weight of 226.66 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(2,4-dimethoxyphenyl)prop-2-enal is sourced from PubChem (CID 86190919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).