2-(4-methoxyanilino)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione

C25H23NO3 — CID 3726588

IUPAC2-(4-methoxyanilino)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione
SMILESCOc1ccc(NC(=CC(=O)c2ccc(C)cc2)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H23NO3/c1-17-4-8-19(9-5-17)24(27)16-23(25(28)20-10-6-18(2)7-11-20)26-21-12-14-22(29-3)15-13-21/h4-16,26H,1-3H3
InChIKeyNFSASKGMHRCVQK-UHFFFAOYSA-N
MW385.46 g/mol
LogP5.37
Rot. Bonds7

About 2-(4-methoxyanilino)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione

2-(4-methoxyanilino)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione (PubChem CID 3726588) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-(4-methoxyanilino)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione.

Molecular Properties

Compound Name2-(4-methoxyanilino)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione
PubChem CID3726588
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name2-(4-methoxyanilino)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione
SMILESCOc1ccc(NC(=CC(=O)c2ccc(C)cc2)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H23NO3/c1-17-4-8-19(9-5-17)24(27)16-23(25(28)20-10-6-18(2)7-11-20)26-21-12-14-22(29-3)15-13-21/h4-16,26H,1-3H3
InChIKeyNFSASKGMHRCVQK-UHFFFAOYSA-N
XLogP5.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 55.37
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-diphenylbut-2-ene-1,4-dione
CID 619819
3-(4-methoxyanilino)-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 4672353
2-(4-methylanilino)-4-(4-methylphenyl)-4-oxobut-2-enoic acid
CID 2933446
(Z)-2-(4-chloroanilino)-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 2178998
methyl (Z)-3-(4-methoxyanilino)-3-(4-methylphenyl)prop-2-enoate
CID 102577743
ethyl (Z)-3-(4-methoxyanilino)-4-oxo-4-phenylbut-2-enoate
CID 118156749
N-(4-methoxyphenyl)-4-(4-methylphenoxy)benzamide
CID 16651033
3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 799198
(Z)-4-(4-bromophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid
CID 7256449
1-(4-chlorophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 799452
(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 5408042
3-(4-ethoxyanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 2917325

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyanilino)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione?
The IUPAC name of 2-(4-methoxyanilino)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione (CID 3726588) is 2-(4-methoxyanilino)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione.
What is the SMILES notation for 2-(4-methoxyanilino)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione?
The canonical SMILES for 2-(4-methoxyanilino)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione is COc1ccc(NC(=CC(=O)c2ccc(C)cc2)C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(4-methoxyanilino)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione?
The InChIKey is NFSASKGMHRCVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3/c1-17-4-8-19(9-5-17)24(27)16-23(25(28)20-10-6-18(2)7-11-20)26-21-12-14-22(29-3)15-13-21/h4-16,26H,1-3H3.
What are the key properties of 2-(4-methoxyanilino)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione?
2-(4-methoxyanilino)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione has a molecular weight of 385.46 g/mol, XLogP of 5.37, 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-bis(4-methylphenyl)but-2-ene-1,4-dione is sourced from PubChem (CID 3726588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).