3-methyl-1-[4-(N-phenylanilino)phenyl]but-2-en-1-one

C23H21NO — CID 146008386

IUPAC3-methyl-1-[4-(N-phenylanilino)phenyl]but-2-en-1-one
SMILESCC(C)=CC(=O)c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H21NO/c1-18(2)17-23(25)19-13-15-22(16-14-19)24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17H,1-2H3
InChIKeyFCISDJSGVCSJKS-UHFFFAOYSA-N
MW327.43 g/mol
LogP6.31
Rot. Bonds5

About 3-methyl-1-[4-(N-phenylanilino)phenyl]but-2-en-1-one

3-methyl-1-[4-(N-phenylanilino)phenyl]but-2-en-1-one (PubChem CID 146008386) has the molecular formula C23H21NO and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-methyl-1-[4-(N-phenylanilino)phenyl]but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(N-phenylanilino)phenyl]but-2-en-1-one
PubChem CID146008386
Molecular FormulaC23H21NO
Molecular Weight327.43 g/mol
Exact Mass327.16
IUPAC Name3-methyl-1-[4-(N-phenylanilino)phenyl]but-2-en-1-one
SMILESCC(C)=CC(=O)c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H21NO/c1-18(2)17-23(25)19-13-15-22(16-14-19)24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17H,1-2H3
InChIKeyFCISDJSGVCSJKS-UHFFFAOYSA-N
XLogP6.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.43
LogP ≤ 56.31
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

1-(4-chlorophenyl)-3-methylbut-2-en-1-one
CID 15164203
(Z)-3-hydroxy-1-[6-[(Z)-3-hydroxy-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]-9-methylcarbazol-3-yl]-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one
CID 136742144
2,2-dimethyl-1-[4-(N-phenylanilino)phenyl]propan-1-one
CID 86015033
3-acetyl-1-[4-(dimethylamino)phenyl]pent-2-ene-1,4-dione
CID 13295314
3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron
CID 135504737
ethane;1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine
CID 91310242
(E)-3-(dimethylamino)-1-phenylbut-2-en-1-one
CID 11019632
(Z)-3-amino-1-[4-(dimethylamino)phenyl]-3-phenylprop-2-en-1-one
CID 102206203
ethyl 4-(3-methylbut-2-enoyl)benzoate
CID 91373668
(E)-but-2-enedioic acid;N,N-diphenylaniline
CID 139301590
(E)-3-bromo-1-phenylbut-2-en-1-one
CID 13299915
4-[(1E,3E)-1,4-diphenyl-4-[4-(N-phenylanilino)phenyl]buta-1,3-dienyl]-N,N-diphenylaniline
CID 59084118

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(N-phenylanilino)phenyl]but-2-en-1-one?
The IUPAC name of 3-methyl-1-[4-(N-phenylanilino)phenyl]but-2-en-1-one (CID 146008386) is 3-methyl-1-[4-(N-phenylanilino)phenyl]but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-[4-(N-phenylanilino)phenyl]but-2-en-1-one?
The canonical SMILES for 3-methyl-1-[4-(N-phenylanilino)phenyl]but-2-en-1-one is CC(C)=CC(=O)c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-methyl-1-[4-(N-phenylanilino)phenyl]but-2-en-1-one?
The InChIKey is FCISDJSGVCSJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO/c1-18(2)17-23(25)19-13-15-22(16-14-19)24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17H,1-2H3.
What are the key properties of 3-methyl-1-[4-(N-phenylanilino)phenyl]but-2-en-1-one?
3-methyl-1-[4-(N-phenylanilino)phenyl]but-2-en-1-one has a molecular weight of 327.43 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(N-phenylanilino)phenyl]but-2-en-1-one is sourced from PubChem (CID 146008386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).