1-(2,5-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one

C17H14Cl2O — CID 78574913

IUPAC1-(2,5-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
SMILESCCc1ccc(C=CC(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C17H14Cl2O/c1-2-12-3-5-13(6-4-12)7-10-17(20)15-11-14(18)8-9-16(15)19/h3-11H,2H2,1H3
InChIKeyPYUJTXVVABIJDV-UHFFFAOYSA-N
MW305.20 g/mol
LogP5.45
Rot. Bonds4

About 1-(2,5-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one

1-(2,5-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one (PubChem CID 78574913) has the molecular formula C17H14Cl2O and a molecular weight of 305.20 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
PubChem CID78574913
Molecular FormulaC17H14Cl2O
Molecular Weight305.20 g/mol
Exact Mass304.04
IUPAC Name1-(2,5-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
SMILESCCc1ccc(C=CC(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C17H14Cl2O/c1-2-12-3-5-13(6-4-12)7-10-17(20)15-11-14(18)8-9-16(15)19/h3-11H,2H2,1H3
InChIKeyPYUJTXVVABIJDV-UHFFFAOYSA-N
XLogP5.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.20
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2,4-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19564738
1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 78574904
1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 78574899
(Z)-1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 92532750
2-[4-[(E)-3-(2,5-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 9027900
3-(4-ethylphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 163408612
1-(2,5-dichlorophenyl)-3-ethoxyprop-2-en-1-one
CID 76951460
1-(2,5-dichlorophenyl)-3-hydroxyprop-2-en-1-one
CID 23719435
(E)-1-(2,5-dichlorophenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
CID 7947589
(E)-1-(5-chloro-2-methylphenyl)-3-phenylprop-2-en-1-one
CID 146005953
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2,5-dichlorophenyl)prop-2-en-1-one
CID 8858293
5-bromo-3-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 7314658

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one (CID 78574913) is 1-(2,5-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one is CCc1ccc(C=CC(=O)c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one?
The InChIKey is PYUJTXVVABIJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2O/c1-2-12-3-5-13(6-4-12)7-10-17(20)15-11-14(18)8-9-16(15)19/h3-11H,2H2,1H3.
What are the key properties of 1-(2,5-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one?
1-(2,5-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one has a molecular weight of 305.20 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 78574913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).