(E)-3-(3,5-dichlorophenyl)-1-[4-[3-(dimethylamino)propyl]phenyl]prop-2-en-1-one

C20H21Cl2NO — CID 19883685

IUPAC(E)-3-(3,5-dichlorophenyl)-1-[4-[3-(dimethylamino)propyl]phenyl]prop-2-en-1-one
SMILESCN(C)CCCc1ccc(C(=O)/C=C/c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C20H21Cl2NO/c1-23(2)11-3-4-15-5-8-17(9-6-15)20(24)10-7-16-12-18(21)14-19(22)13-16/h5-10,12-14H,3-4,11H2,1-2H3/b10-7+
InChIKeyHMEKMVWNEWXPIQ-JXMROGBWSA-N
MW362.30 g/mol
LogP5.38
Rot. Bonds7

About (E)-3-(3,5-dichlorophenyl)-1-[4-[3-(dimethylamino)propyl]phenyl]prop-2-en-1-one

(E)-3-(3,5-dichlorophenyl)-1-[4-[3-(dimethylamino)propyl]phenyl]prop-2-en-1-one (PubChem CID 19883685) has the molecular formula C20H21Cl2NO and a molecular weight of 362.30 g/mol. Its IUPAC name is (E)-3-(3,5-dichlorophenyl)-1-[4-[3-(dimethylamino)propyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-dichlorophenyl)-1-[4-[3-(dimethylamino)propyl]phenyl]prop-2-en-1-one
PubChem CID19883685
Molecular FormulaC20H21Cl2NO
Molecular Weight362.30 g/mol
Exact Mass361.10
IUPAC Name(E)-3-(3,5-dichlorophenyl)-1-[4-[3-(dimethylamino)propyl]phenyl]prop-2-en-1-one
SMILESCN(C)CCCc1ccc(C(=O)/C=C/c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C20H21Cl2NO/c1-23(2)11-3-4-15-5-8-17(9-6-15)20(24)10-7-16-12-18(21)14-19(22)13-16/h5-10,12-14H,3-4,11H2,1-2H3/b10-7+
InChIKeyHMEKMVWNEWXPIQ-JXMROGBWSA-N
XLogP5.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.30
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,5-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 138963100
1-[4-[3-(dimethylamino)propyl]phenyl]-3-(2-methylphenyl)prop-2-en-1-one
CID 54292317
(E)-3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one
CID 50915181
3-(3-chlorophenyl)-1-[4-[3-(dimethylamino)propyl]phenyl]propan-1-one
CID 19883660
3-[4-[3-(4-octylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride
CID 154110005
3-(4-chlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
CID 68745012
3-(2,4-dichlorophenyl)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
CID 68744508
3-[4-(4-chlorophenyl)phenyl]-N,N-dimethylpropan-1-amine
CID 10757306
(E)-1-(4-cyclohexylphenyl)-3-(3,5-dichlorophenyl)prop-2-en-1-one
CID 23508869
ethyl 2-[4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]phenoxy]-2-methylpropanoate
CID 54587554
3-phenyl-1-(4-propylphenyl)prop-2-en-1-one
CID 162367124
ethyl 4-[3-(dimethylamino)propyl]benzoate
CID 22908170

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dichlorophenyl)-1-[4-[3-(dimethylamino)propyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-dichlorophenyl)-1-[4-[3-(dimethylamino)propyl]phenyl]prop-2-en-1-one (CID 19883685) is (E)-3-(3,5-dichlorophenyl)-1-[4-[3-(dimethylamino)propyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-dichlorophenyl)-1-[4-[3-(dimethylamino)propyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-dichlorophenyl)-1-[4-[3-(dimethylamino)propyl]phenyl]prop-2-en-1-one is CN(C)CCCc1ccc(C(=O)/C=C/c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of (E)-3-(3,5-dichlorophenyl)-1-[4-[3-(dimethylamino)propyl]phenyl]prop-2-en-1-one?
The InChIKey is HMEKMVWNEWXPIQ-JXMROGBWSA-N. The full InChI is InChI=1S/C20H21Cl2NO/c1-23(2)11-3-4-15-5-8-17(9-6-15)20(24)10-7-16-12-18(21)14-19(22)13-16/h5-10,12-14H,3-4,11H2,1-2H3/b10-7+.
What are the key properties of (E)-3-(3,5-dichlorophenyl)-1-[4-[3-(dimethylamino)propyl]phenyl]prop-2-en-1-one?
(E)-3-(3,5-dichlorophenyl)-1-[4-[3-(dimethylamino)propyl]phenyl]prop-2-en-1-one has a molecular weight of 362.30 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dichlorophenyl)-1-[4-[3-(dimethylamino)propyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19883685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).