2-(4-methylanilino)-4-(4-methylphenyl)-4-oxobut-2-enoic acid

C18H17NO3 — CID 2933446

IUPAC2-(4-methylanilino)-4-(4-methylphenyl)-4-oxobut-2-enoic acid
SMILESCc1ccc(NC(=CC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C18H17NO3/c1-12-3-7-14(8-4-12)17(20)11-16(18(21)22)19-15-9-5-13(2)6-10-15/h3-11,19H,1-2H3,(H,21,22)
InChIKeyGTSADCUYSDRVEW-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.57
Rot. Bonds5

About 2-(4-methylanilino)-4-(4-methylphenyl)-4-oxobut-2-enoic acid

2-(4-methylanilino)-4-(4-methylphenyl)-4-oxobut-2-enoic acid (PubChem CID 2933446) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-(4-methylanilino)-4-(4-methylphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2-(4-methylanilino)-4-(4-methylphenyl)-4-oxobut-2-enoic acid
PubChem CID2933446
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name2-(4-methylanilino)-4-(4-methylphenyl)-4-oxobut-2-enoic acid
SMILESCc1ccc(NC(=CC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C18H17NO3/c1-12-3-7-14(8-4-12)17(20)11-16(18(21)22)19-15-9-5-13(2)6-10-15/h3-11,19H,1-2H3,(H,21,22)
InChIKeyGTSADCUYSDRVEW-UHFFFAOYSA-N
XLogP3.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(4-chlorophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid
CID 24835990
(Z)-4-(4-bromophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid
CID 7256449
(Z)-1,4-bis(4-bromophenyl)-2-(4-methylanilino)but-2-ene-1,4-dione
CID 11237338
2-(4-methoxyanilino)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione
CID 3726588
(E)-3-anilino-1-(4-methylphenyl)-3-phenylprop-2-en-1-one
CID 22305442
(Z)-3-anilino-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one
CID 13238136
[4-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl]carbamic acid
CID 90421488
3-(4-methoxyanilino)-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 4672353
3-(4-methylanilino)-1,4-diphenylbut-2-en-1-one
CID 4311429
(Z)-1,3-bis(4-methylphenyl)but-2-en-1-one
CID 98548443
ethyl (Z)-2-anilino-4-(4-hydroxyphenyl)-4-oxobut-2-enoate
CID 46496937
N-(4-methylphenyl)acetamide
CID 7684

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylanilino)-4-(4-methylphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of 2-(4-methylanilino)-4-(4-methylphenyl)-4-oxobut-2-enoic acid (CID 2933446) is 2-(4-methylanilino)-4-(4-methylphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for 2-(4-methylanilino)-4-(4-methylphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for 2-(4-methylanilino)-4-(4-methylphenyl)-4-oxobut-2-enoic acid is Cc1ccc(NC(=CC(=O)c2ccc(C)cc2)C(=O)O)cc1.
What is the InChIKey of 2-(4-methylanilino)-4-(4-methylphenyl)-4-oxobut-2-enoic acid?
The InChIKey is GTSADCUYSDRVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-12-3-7-14(8-4-12)17(20)11-16(18(21)22)19-15-9-5-13(2)6-10-15/h3-11,19H,1-2H3,(H,21,22).
What are the key properties of 2-(4-methylanilino)-4-(4-methylphenyl)-4-oxobut-2-enoic acid?
2-(4-methylanilino)-4-(4-methylphenyl)-4-oxobut-2-enoic acid has a molecular weight of 295.34 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylanilino)-4-(4-methylphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 2933446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).