1-(2,4-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one

C27H19Cl2NO — CID 4555105

IUPAC1-(2,4-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H19Cl2NO/c28-21-14-17-25(26(29)19-21)27(31)18-13-20-11-15-24(16-12-20)30(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-19H
InChIKeyHYXXARXOFIKNOM-UHFFFAOYSA-N
MW444.36 g/mol
LogP8.36
Rot. Bonds6

About 1-(2,4-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one

1-(2,4-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one (PubChem CID 4555105) has the molecular formula C27H19Cl2NO and a molecular weight of 444.36 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one
PubChem CID4555105
Molecular FormulaC27H19Cl2NO
Molecular Weight444.36 g/mol
Exact Mass443.08
IUPAC Name1-(2,4-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H19Cl2NO/c28-21-14-17-25(26(29)19-21)27(31)18-13-20-11-15-24(16-12-20)30(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-19H
InChIKeyHYXXARXOFIKNOM-UHFFFAOYSA-N
XLogP8.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.36
LogP ≤ 58.36
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

4-[3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 5227575
(E)-1-(2,4-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19564738
(E)-1-(2-chlorophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 155677993
(E)-1-(4-chloro-2-fluorophenyl)-3-phenylprop-2-en-1-one
CID 146010544
2-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]benzaldehyde
CID 173476667
3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid
CID 123784938
1-(2,4-dichlorophenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 5025678
4-[(E)-2-(4-chlorophenyl)ethenyl]-N,N-diphenylaniline
CID 20650306
(E)-1-(2,4-dichlorophenyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 19562946
1-(2,4-dichlorophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 3633437
(E)-1-(5-chloro-2-methylphenyl)-3-phenylprop-2-en-1-one
CID 146005953
3-chloro-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(3-chlorophenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
CID 22900174

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one (CID 4555105) is 1-(2,4-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one is O=C(C=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one?
The InChIKey is HYXXARXOFIKNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2NO/c28-21-14-17-25(26(29)19-21)27(31)18-13-20-11-15-24(16-12-20)30(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-19H.
What are the key properties of 1-(2,4-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one?
1-(2,4-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one has a molecular weight of 444.36 g/mol, XLogP of 8.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 4555105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).