2-(4-methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione

C23H19NO3 — CID 619819

IUPAC2-(4-methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione
SMILESCOc1ccc(NC(=CC(=O)c2ccccc2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H19NO3/c1-27-20-14-12-19(13-15-20)24-21(23(26)18-10-6-3-7-11-18)16-22(25)17-8-4-2-5-9-17/h2-16,24H,1H3
InChIKeyCFTXUSBBDUWMBA-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.76
Rot. Bonds7

About 2-(4-methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione

2-(4-methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione (PubChem CID 619819) has the molecular formula C23H19NO3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-(4-methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione.

Molecular Properties

Compound Name2-(4-methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione
PubChem CID619819
Molecular FormulaC23H19NO3
Molecular Weight357.41 g/mol
Exact Mass357.14
IUPAC Name2-(4-methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione
SMILESCOc1ccc(NC(=CC(=O)c2ccccc2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H19NO3/c1-27-20-14-12-19(13-15-20)24-21(23(26)18-10-6-3-7-11-18)16-22(25)17-8-4-2-5-9-17/h2-16,24H,1H3
InChIKeyCFTXUSBBDUWMBA-UHFFFAOYSA-N
XLogP4.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyanilino)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione
CID 3726588
ethyl (Z)-3-(4-methoxyanilino)-4-oxo-4-phenylbut-2-enoate
CID 118156749
3-(4-methoxyanilino)-1-phenylpent-2-en-1-one
CID 3777683
methyl 2-anilino-4-oxo-4-phenylbut-2-enoate
CID 790046
3-(4-methoxyanilino)-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 4672353
(Z)-2-(4-chloroanilino)-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 2178998
methyl 2-[[(Z)-1,4-dioxo-1,4-diphenylbut-2-en-2-yl]amino]benzoate
CID 13193830
(E)-2-(N-hydroxy-4-methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione
CID 177386249
N-[4-[[(4-methoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 1246678
(E)-3-(4-methoxyphenyl)-1-phenylpent-2-en-1-one
CID 135075979
3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 799198
1-(4-chlorophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 799452

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione?
The IUPAC name of 2-(4-methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione (CID 619819) is 2-(4-methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione.
What is the SMILES notation for 2-(4-methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione?
The canonical SMILES for 2-(4-methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione is COc1ccc(NC(=CC(=O)c2ccccc2)C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(4-methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione?
The InChIKey is CFTXUSBBDUWMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3/c1-27-20-14-12-19(13-15-20)24-21(23(26)18-10-6-3-7-11-18)16-22(25)17-8-4-2-5-9-17/h2-16,24H,1H3.
What are the key properties of 2-(4-methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione?
2-(4-methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione has a molecular weight of 357.41 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione is sourced from PubChem (CID 619819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).