(E)-2-[4-(4-anilinophenyl)phenyl]-3-(dimethylamino)-1-(2,4-dimethylphenyl)prop-2-en-1-one

C31H30N2O — CID 134200103

IUPAC(E)-2-[4-(4-anilinophenyl)phenyl]-3-(dimethylamino)-1-(2,4-dimethylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C(=C/N(C)C)c2ccc(-c3ccc(Nc4ccccc4)cc3)cc2)c(C)c1
InChIInChI=1S/C31H30N2O/c1-22-10-19-29(23(2)20-22)31(34)30(21-33(3)4)26-13-11-24(12-14-26)25-15-17-28(18-16-25)32-27-8-6-5-7-9-27/h5-21,32H,1-4H3/b30-21+
InChIKeyDGMUYNYNXQLXHE-MWAVMZGNSA-N
MW446.59 g/mol
LogP7.50
Rot. Bonds7

About (E)-2-[4-(4-anilinophenyl)phenyl]-3-(dimethylamino)-1-(2,4-dimethylphenyl)prop-2-en-1-one

(E)-2-[4-(4-anilinophenyl)phenyl]-3-(dimethylamino)-1-(2,4-dimethylphenyl)prop-2-en-1-one (PubChem CID 134200103) has the molecular formula C31H30N2O and a molecular weight of 446.59 g/mol. Its IUPAC name is (E)-2-[4-(4-anilinophenyl)phenyl]-3-(dimethylamino)-1-(2,4-dimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-[4-(4-anilinophenyl)phenyl]-3-(dimethylamino)-1-(2,4-dimethylphenyl)prop-2-en-1-one
PubChem CID134200103
Molecular FormulaC31H30N2O
Molecular Weight446.59 g/mol
Exact Mass446.24
IUPAC Name(E)-2-[4-(4-anilinophenyl)phenyl]-3-(dimethylamino)-1-(2,4-dimethylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C(=C/N(C)C)c2ccc(-c3ccc(Nc4ccccc4)cc3)cc2)c(C)c1
InChIInChI=1S/C31H30N2O/c1-22-10-19-29(23(2)20-22)31(34)30(21-33(3)4)26-13-11-24(12-14-26)25-15-17-28(18-16-25)32-27-8-6-5-7-9-27/h5-21,32H,1-4H3/b30-21+
InChIKeyDGMUYNYNXQLXHE-MWAVMZGNSA-N
XLogP7.50
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-1,2-bis(4-methylphenyl)prop-2-en-1-one
CID 57169439
(E)-3-(dimethylamino)-2-(4-methylphenyl)prop-2-enoic acid
CID 166747684
N-[4-(4-anilinophenyl)phenyl]-3-methylaniline
CID 90221896
3-(dimethylamino)-1,2-diphenylprop-2-en-1-one;ethane
CID 90689450
CID 168920336
CID 168920336
acetylene;ethane;formamide;1-[4-(3-phenylanilino)phenyl]ethanone;1,4-xylene
CID 142078260
1,1'-biphenyl;3-methyl-N-phenylaniline
CID 19838437
N-[4-(4-anilinophenyl)phenyl]-3-methyl-N-phenylaniline
CID 11235664
4-phenyl-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]benzamide
CID 6132987
3-(4-methylanilino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 2917270
(E)-3-(dimethylamino)-2-(4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 15729872
N-(4-anilinophenyl)-4-phenylbenzamide
CID 3363408

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(4-anilinophenyl)phenyl]-3-(dimethylamino)-1-(2,4-dimethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-2-[4-(4-anilinophenyl)phenyl]-3-(dimethylamino)-1-(2,4-dimethylphenyl)prop-2-en-1-one (CID 134200103) is (E)-2-[4-(4-anilinophenyl)phenyl]-3-(dimethylamino)-1-(2,4-dimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-2-[4-(4-anilinophenyl)phenyl]-3-(dimethylamino)-1-(2,4-dimethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-2-[4-(4-anilinophenyl)phenyl]-3-(dimethylamino)-1-(2,4-dimethylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)/C(=C/N(C)C)c2ccc(-c3ccc(Nc4ccccc4)cc3)cc2)c(C)c1.
What is the InChIKey of (E)-2-[4-(4-anilinophenyl)phenyl]-3-(dimethylamino)-1-(2,4-dimethylphenyl)prop-2-en-1-one?
The InChIKey is DGMUYNYNXQLXHE-MWAVMZGNSA-N. The full InChI is InChI=1S/C31H30N2O/c1-22-10-19-29(23(2)20-22)31(34)30(21-33(3)4)26-13-11-24(12-14-26)25-15-17-28(18-16-25)32-27-8-6-5-7-9-27/h5-21,32H,1-4H3/b30-21+.
What are the key properties of (E)-2-[4-(4-anilinophenyl)phenyl]-3-(dimethylamino)-1-(2,4-dimethylphenyl)prop-2-en-1-one?
(E)-2-[4-(4-anilinophenyl)phenyl]-3-(dimethylamino)-1-(2,4-dimethylphenyl)prop-2-en-1-one has a molecular weight of 446.59 g/mol, XLogP of 7.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(4-anilinophenyl)phenyl]-3-(dimethylamino)-1-(2,4-dimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 134200103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).