1-(2,5-dichlorophenyl)-3-ethoxyprop-2-en-1-one

C11H10Cl2O2 — CID 76951460

IUPAC1-(2,5-dichlorophenyl)-3-ethoxyprop-2-en-1-one
SMILESCCOC=CC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C11H10Cl2O2/c1-2-15-6-5-11(14)9-7-8(12)3-4-10(9)13/h3-7H,2H2,1H3
InChIKeyLHUILCLXUBNEDV-UHFFFAOYSA-N
MW245.10 g/mol
LogP3.73
Rot. Bonds4

About 1-(2,5-dichlorophenyl)-3-ethoxyprop-2-en-1-one

1-(2,5-dichlorophenyl)-3-ethoxyprop-2-en-1-one (PubChem CID 76951460) has the molecular formula C11H10Cl2O2 and a molecular weight of 245.10 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-ethoxyprop-2-en-1-one.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-ethoxyprop-2-en-1-one
PubChem CID76951460
Molecular FormulaC11H10Cl2O2
Molecular Weight245.10 g/mol
Exact Mass244.01
IUPAC Name1-(2,5-dichlorophenyl)-3-ethoxyprop-2-en-1-one
SMILESCCOC=CC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C11H10Cl2O2/c1-2-15-6-5-11(14)9-7-8(12)3-4-10(9)13/h3-7H,2H2,1H3
InChIKeyLHUILCLXUBNEDV-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.10
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(2,4-dichlorophenyl)-3-ethoxyprop-2-en-1-one
CID 60869996
1-(2,6-dichloro-3-fluorophenyl)-3-ethoxyprop-2-en-1-one
CID 76951333
1-(2,5-dichlorophenyl)-3-hydroxyprop-2-en-1-one
CID 23719435
1-(2,5-dichlorophenyl)-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 131632720
1-(2,5-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 78574913
1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 78574899
(E)-1-(2,5-dichlorophenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
CID 7947589
ethyl (E)-2-(2,4-dichlorobenzoyl)-3-ethoxyprop-2-enoate
CID 124506565
ethyl (Z)-2-(2,4-dichlorobenzoyl)-3-ethoxyprop-2-enoate
CID 11723335
(E)-N-(2-chloro-5-hydroxyphenyl)-3-ethoxyprop-2-enamide
CID 118904929
1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 78574904
(E)-3-(2-chlorophenyl)-1-(2,5-dichlorophenyl)prop-2-en-1-one
CID 7947559

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3-ethoxyprop-2-en-1-one?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-ethoxyprop-2-en-1-one (CID 76951460) is 1-(2,5-dichlorophenyl)-3-ethoxyprop-2-en-1-one.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-ethoxyprop-2-en-1-one?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-ethoxyprop-2-en-1-one is CCOC=CC(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-ethoxyprop-2-en-1-one?
The InChIKey is LHUILCLXUBNEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O2/c1-2-15-6-5-11(14)9-7-8(12)3-4-10(9)13/h3-7H,2H2,1H3.
What are the key properties of 1-(2,5-dichlorophenyl)-3-ethoxyprop-2-en-1-one?
1-(2,5-dichlorophenyl)-3-ethoxyprop-2-en-1-one has a molecular weight of 245.10 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-ethoxyprop-2-en-1-one is sourced from PubChem (CID 76951460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).