1-(2-chloro-4,5-diethoxyphenyl)prop-2-en-1-one

C13H15ClO3 — CID 83959394

IUPAC1-(2-chloro-4,5-diethoxyphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1cc(OCC)c(OCC)cc1Cl
InChIInChI=1S/C13H15ClO3/c1-4-11(15)9-7-12(16-5-2)13(17-6-3)8-10(9)14/h4,7-8H,1,5-6H2,2-3H3
InChIKeyGBUXYTWAJCLJQD-UHFFFAOYSA-N
MW254.71 g/mol
LogP3.51
Rot. Bonds6

About 1-(2-chloro-4,5-diethoxyphenyl)prop-2-en-1-one

1-(2-chloro-4,5-diethoxyphenyl)prop-2-en-1-one (PubChem CID 83959394) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is 1-(2-chloro-4,5-diethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-chloro-4,5-diethoxyphenyl)prop-2-en-1-one
PubChem CID83959394
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Name1-(2-chloro-4,5-diethoxyphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1cc(OCC)c(OCC)cc1Cl
InChIInChI=1S/C13H15ClO3/c1-4-11(15)9-7-12(16-5-2)13(17-6-3)8-10(9)14/h4,7-8H,1,5-6H2,2-3H3
InChIKeyGBUXYTWAJCLJQD-UHFFFAOYSA-N
XLogP3.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2,4-diethoxyphenyl)prop-2-en-1-one
CID 83959343
2-chloro-4,5-diethoxybenzamide
CID 82268164
1-(2-chloro-4,5-diethoxyphenyl)-2-methylpropan-1-one
CID 43340747
(E)-3-(2-chloro-4,5-diethoxyphenyl)pent-2-enoic acid
CID 83959383
1-(3,4-diethoxyphenyl)prop-2-en-1-one
CID 114982504
(2-chloro-4,5-diethoxyphenyl)-phenylmethanone
CID 43340750
2-bromo-1-(2-chloro-4,5-diethoxyphenyl)butan-1-one
CID 63386249
1-(2,4-dichloro-5-ethoxyphenyl)ethanone
CID 171007863
(2-chloro-4,5-diethoxyphenyl)-(2-methylcyclopropyl)methanone
CID 43162240
(4-aminophenyl)-(2-chloro-4,5-diethoxyphenyl)methanone
CID 82268169
(2-chloro-4,5-diethoxyphenyl)-piperidin-4-ylmethanone
CID 43330615
1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)prop-2-en-1-one
CID 83958793

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-diethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(2-chloro-4,5-diethoxyphenyl)prop-2-en-1-one (CID 83959394) is 1-(2-chloro-4,5-diethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-chloro-4,5-diethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(2-chloro-4,5-diethoxyphenyl)prop-2-en-1-one is C=CC(=O)c1cc(OCC)c(OCC)cc1Cl.
What is the InChIKey of 1-(2-chloro-4,5-diethoxyphenyl)prop-2-en-1-one?
The InChIKey is GBUXYTWAJCLJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-4-11(15)9-7-12(16-5-2)13(17-6-3)8-10(9)14/h4,7-8H,1,5-6H2,2-3H3.
What are the key properties of 1-(2-chloro-4,5-diethoxyphenyl)prop-2-en-1-one?
1-(2-chloro-4,5-diethoxyphenyl)prop-2-en-1-one has a molecular weight of 254.71 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-diethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 83959394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).