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

C13H15ClO3 — CID 83959343

IUPAC1-(5-chloro-2,4-diethoxyphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1cc(Cl)c(OCC)cc1OCC
InChIInChI=1S/C13H15ClO3/c1-4-11(15)9-7-10(14)13(17-6-3)8-12(9)16-5-2/h4,7-8H,1,5-6H2,2-3H3
InChIKeyIGFJFJKMSBEOSJ-UHFFFAOYSA-N
MW254.71 g/mol
LogP3.51
Rot. Bonds6

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

1-(5-chloro-2,4-diethoxyphenyl)prop-2-en-1-one (PubChem CID 83959343) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is 1-(5-chloro-2,4-diethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(5-chloro-2,4-diethoxyphenyl)prop-2-en-1-one
PubChem CID83959343
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Name1-(5-chloro-2,4-diethoxyphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1cc(Cl)c(OCC)cc1OCC
InChIInChI=1S/C13H15ClO3/c1-4-11(15)9-7-10(14)13(17-6-3)8-12(9)16-5-2/h4,7-8H,1,5-6H2,2-3H3
InChIKeyIGFJFJKMSBEOSJ-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-(2-chloro-4,5-diethoxyphenyl)prop-2-en-1-one
CID 83959394
ethyl 5-chloro-2,4-diethoxybenzoate
CID 82551541
(E)-4-(5-chloro-2,4-diethoxyphenyl)hex-3-enoic acid
CID 83959337
5-chloro-4-ethoxy-2-methylbenzoic acid
CID 82284593
1-(2,4-dichloro-5-ethoxyphenyl)ethanone
CID 171007863
1-(3,4-diethoxyphenyl)prop-2-en-1-one
CID 114982504
2-chloro-1-(4,5-dichloro-2-ethoxyphenyl)ethanone
CID 82553894
2-chloro-1-(5-chloro-4-ethoxy-2-methylphenyl)ethanone
CID 82295620
ethyl 2-(4-chloro-2,5-diethoxyphenyl)-2-oxoacetate
CID 82551579
ethyl 2-(5-chloro-2-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 117462293
4-chloro-1-(2,5-dichloro-4-ethoxyphenyl)butan-1-one
CID 105400923
1-(4-benzoyl-3-ethoxyphenyl)prop-2-en-1-one
CID 90156822

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,4-diethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(5-chloro-2,4-diethoxyphenyl)prop-2-en-1-one (CID 83959343) is 1-(5-chloro-2,4-diethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(5-chloro-2,4-diethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(5-chloro-2,4-diethoxyphenyl)prop-2-en-1-one is C=CC(=O)c1cc(Cl)c(OCC)cc1OCC.
What is the InChIKey of 1-(5-chloro-2,4-diethoxyphenyl)prop-2-en-1-one?
The InChIKey is IGFJFJKMSBEOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-4-11(15)9-7-10(14)13(17-6-3)8-12(9)16-5-2/h4,7-8H,1,5-6H2,2-3H3.
What are the key properties of 1-(5-chloro-2,4-diethoxyphenyl)prop-2-en-1-one?
1-(5-chloro-2,4-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-(5-chloro-2,4-diethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 83959343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).