(E)-3-(2,3-dichlorophenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one

C17H14Cl2O — CID 7947478

IUPAC(E)-3-(2,3-dichlorophenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2cccc(Cl)c2Cl)cc1C
InChIInChI=1S/C17H14Cl2O/c1-11-6-7-14(10-12(11)2)16(20)9-8-13-4-3-5-15(18)17(13)19/h3-10H,1-2H3/b9-8+
InChIKeyADQDRZOATYQTPU-CMDGGOBGSA-N
MW305.20 g/mol
LogP5.51
Rot. Bonds3

About (E)-3-(2,3-dichlorophenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one

(E)-3-(2,3-dichlorophenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one (PubChem CID 7947478) has the molecular formula C17H14Cl2O and a molecular weight of 305.20 g/mol. Its IUPAC name is (E)-3-(2,3-dichlorophenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,3-dichlorophenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
PubChem CID7947478
Molecular FormulaC17H14Cl2O
Molecular Weight305.20 g/mol
Exact Mass304.04
IUPAC Name(E)-3-(2,3-dichlorophenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2cccc(Cl)c2Cl)cc1C
InChIInChI=1S/C17H14Cl2O/c1-11-6-7-14(10-12(11)2)16(20)9-8-13-4-3-5-15(18)17(13)19/h3-10H,1-2H3/b9-8+
InChIKeyADQDRZOATYQTPU-CMDGGOBGSA-N
XLogP5.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.20
LogP ≤ 55.51
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

3-(2,3-dichlorophenyl)-1-(4-iodophenyl)prop-2-en-1-one
CID 3472097
3-(2,3-dichlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 4851047
1-(3,4-dimethylphenyl)-3-(3-ethoxy-2-hydroxyphenyl)prop-2-en-1-one
CID 71821354
(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390
2-chloro-N-[3-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]benzamide
CID 7947513
(E)-3-(2,3-dichlorophenyl)prop-2-enoate
CID 2063719
(E)-3-(2,3-dichlorophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 6173229
1-(3-chloro-4-methylphenyl)-3-phenylprop-2-en-1-one
CID 162367037
(E)-1-(3-aminophenyl)-3-(2-chlorophenyl)prop-2-en-1-one
CID 155817922
1-(3,4-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 84855212
(E)-3-(2,3-dichlorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60602904
1-(4-chlorophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 5240637

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dichlorophenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,3-dichlorophenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one (CID 7947478) is (E)-3-(2,3-dichlorophenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,3-dichlorophenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,3-dichlorophenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C/c2cccc(Cl)c2Cl)cc1C.
What is the InChIKey of (E)-3-(2,3-dichlorophenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one?
The InChIKey is ADQDRZOATYQTPU-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H14Cl2O/c1-11-6-7-14(10-12(11)2)16(20)9-8-13-4-3-5-15(18)17(13)19/h3-10H,1-2H3/b9-8+.
What are the key properties of (E)-3-(2,3-dichlorophenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one?
(E)-3-(2,3-dichlorophenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one has a molecular weight of 305.20 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dichlorophenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 7947478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).