[4-[(3-methylbenzoyl)amino]phenyl] 5-oxohexanoate

C20H21NO4 — CID 9455607

IUPAC[4-[(3-methylbenzoyl)amino]phenyl] 5-oxohexanoate
SMILESCC(=O)CCCC(=O)Oc1ccc(NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C20H21NO4/c1-14-5-3-7-16(13-14)20(24)21-17-9-11-18(12-10-17)25-19(23)8-4-6-15(2)22/h3,5,7,9-13H,4,6,8H2,1-2H3,(H,21,24)
InChIKeyZMVKKMBRRBWPHH-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.91
Rot. Bonds7

About [4-[(3-methylbenzoyl)amino]phenyl] 5-oxohexanoate

[4-[(3-methylbenzoyl)amino]phenyl] 5-oxohexanoate (PubChem CID 9455607) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is [4-[(3-methylbenzoyl)amino]phenyl] 5-oxohexanoate.

Molecular Properties

Compound Name[4-[(3-methylbenzoyl)amino]phenyl] 5-oxohexanoate
PubChem CID9455607
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name[4-[(3-methylbenzoyl)amino]phenyl] 5-oxohexanoate
SMILESCC(=O)CCCC(=O)Oc1ccc(NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C20H21NO4/c1-14-5-3-7-16(13-14)20(24)21-17-9-11-18(12-10-17)25-19(23)8-4-6-15(2)22/h3,5,7,9-13H,4,6,8H2,1-2H3,(H,21,24)
InChIKeyZMVKKMBRRBWPHH-UHFFFAOYSA-N
XLogP3.91
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetamidophenyl)-3-methylbenzamide
CID 730082
3-methyl-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide
CID 17097596
CID 87724838
CID 87724838
N-[4-[(3-ethoxybenzoyl)amino]phenyl]-3-methylbenzamide
CID 1361715
ethyl 3-[4-[(3-methylbenzoyl)amino]anilino]-3-oxopropanoate
CID 17252370
3-methyl-N-[4-(3-methylbutoxy)phenyl]benzamide
CID 4949751
3-methyl-N-[4-[[(3-methylbenzoyl)amino]carbamoyl]phenyl]benzamide
CID 3426380
3-methyl-N-[4-[[2-(4-propan-2-yloxyanilino)acetyl]amino]phenyl]benzamide
CID 54822485
bis(3-methylphenyl) pentanedioate
CID 70246036
[4-[(2-chlorobenzoyl)amino]phenyl] 4-(3-methylphenoxy)butanoate
CID 26683269
[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-methoxyphenoxy)butanoate
CID 19176404
N-(3-acetamidophenyl)-3-methylbenzamide
CID 766081

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methylbenzoyl)amino]phenyl] 5-oxohexanoate?
The IUPAC name of [4-[(3-methylbenzoyl)amino]phenyl] 5-oxohexanoate (CID 9455607) is [4-[(3-methylbenzoyl)amino]phenyl] 5-oxohexanoate.
What is the SMILES notation for [4-[(3-methylbenzoyl)amino]phenyl] 5-oxohexanoate?
The canonical SMILES for [4-[(3-methylbenzoyl)amino]phenyl] 5-oxohexanoate is CC(=O)CCCC(=O)Oc1ccc(NC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of [4-[(3-methylbenzoyl)amino]phenyl] 5-oxohexanoate?
The InChIKey is ZMVKKMBRRBWPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-14-5-3-7-16(13-14)20(24)21-17-9-11-18(12-10-17)25-19(23)8-4-6-15(2)22/h3,5,7,9-13H,4,6,8H2,1-2H3,(H,21,24).
What are the key properties of [4-[(3-methylbenzoyl)amino]phenyl] 5-oxohexanoate?
[4-[(3-methylbenzoyl)amino]phenyl] 5-oxohexanoate has a molecular weight of 339.39 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methylbenzoyl)amino]phenyl] 5-oxohexanoate is sourced from PubChem (CID 9455607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).