methyl 4-[4-[(4-methylbenzoyl)amino]phenyl]-4-oxobutanoate

C19H19NO4 — CID 12016834

IUPACmethyl 4-[4-[(4-methylbenzoyl)amino]phenyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(NC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H19NO4/c1-13-3-5-15(6-4-13)19(23)20-16-9-7-14(8-10-16)17(21)11-12-18(22)24-2/h3-10H,11-12H2,1-2H3,(H,20,23)
InChIKeyXXIQUTJAFQPENY-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.38
Rot. Bonds6

About methyl 4-[4-[(4-methylbenzoyl)amino]phenyl]-4-oxobutanoate

methyl 4-[4-[(4-methylbenzoyl)amino]phenyl]-4-oxobutanoate (PubChem CID 12016834) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is methyl 4-[4-[(4-methylbenzoyl)amino]phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[(4-methylbenzoyl)amino]phenyl]-4-oxobutanoate
PubChem CID12016834
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namemethyl 4-[4-[(4-methylbenzoyl)amino]phenyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(NC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H19NO4/c1-13-3-5-15(6-4-13)19(23)20-16-9-7-14(8-10-16)17(21)11-12-18(22)24-2/h3-10H,11-12H2,1-2H3,(H,20,23)
InChIKeyXXIQUTJAFQPENY-UHFFFAOYSA-N
XLogP3.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[4-[(4-methylbenzoyl)amino]phenyl]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(4-methylbenzoyl)amino]phenyl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-[(4-methylbenzoyl)amino]phenyl]-4-oxobutanoate (CID 12016834) is methyl 4-[4-[(4-methylbenzoyl)amino]phenyl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-[(4-methylbenzoyl)amino]phenyl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-[(4-methylbenzoyl)amino]phenyl]-4-oxobutanoate is COC(=O)CCC(=O)c1ccc(NC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[4-[(4-methylbenzoyl)amino]phenyl]-4-oxobutanoate?
The InChIKey is XXIQUTJAFQPENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-13-3-5-15(6-4-13)19(23)20-16-9-7-14(8-10-16)17(21)11-12-18(22)24-2/h3-10H,11-12H2,1-2H3,(H,20,23).
What are the key properties of methyl 4-[4-[(4-methylbenzoyl)amino]phenyl]-4-oxobutanoate?
methyl 4-[4-[(4-methylbenzoyl)amino]phenyl]-4-oxobutanoate has a molecular weight of 325.36 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(4-methylbenzoyl)amino]phenyl]-4-oxobutanoate is sourced from PubChem (CID 12016834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).