butyl 4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]benzoate

C23H27NO5 — CID 108807478

IUPACbutyl 4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CCC(=O)c2cc(C)ccc2OC)cc1
InChIInChI=1S/C23H27NO5/c1-4-5-14-29-23(27)17-7-9-18(10-8-17)24-22(26)13-11-20(25)19-15-16(2)6-12-21(19)28-3/h6-10,12,15H,4-5,11,13-14H2,1-3H3,(H,24,26)
InChIKeyQSOXZPZKLHGQJK-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.56
Rot. Bonds10

About butyl 4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]benzoate

butyl 4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]benzoate (PubChem CID 108807478) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is butyl 4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]benzoate
PubChem CID108807478
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Namebutyl 4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CCC(=O)c2cc(C)ccc2OC)cc1
InChIInChI=1S/C23H27NO5/c1-4-5-14-29-23(27)17-7-9-18(10-8-17)24-22(26)13-11-20(25)19-15-16(2)6-12-21(19)28-3/h6-10,12,15H,4-5,11,13-14H2,1-3H3,(H,24,26)
InChIKeyQSOXZPZKLHGQJK-UHFFFAOYSA-N
XLogP4.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]benzamide
CID 108796107
hexyl 4-[4-(2,4-dimethylphenoxy)butanoylamino]benzoate
CID 19177713
butyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 108808160
N-[4-(dimethylamino)phenyl]-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 108796073
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796041
butyl 4-[3-(2,6-dimethoxyphenyl)propanoylamino]benzoate
CID 100789605
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
butyl 4-(decanoylamino)benzoate
CID 3404776
octyl 4-[[3-(2-methoxyphenyl)-3-oxopropanoyl]amino]benzoate
CID 4550624
propyl 4-[4-(2-bromo-4-methylphenoxy)butanoylamino]benzoate
CID 19201851
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544
N-(3-chloro-4-methylphenyl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 108795963

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]benzoate?
The IUPAC name of butyl 4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]benzoate (CID 108807478) is butyl 4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]benzoate?
The canonical SMILES for butyl 4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CCC(=O)c2cc(C)ccc2OC)cc1.
What is the InChIKey of butyl 4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]benzoate?
The InChIKey is QSOXZPZKLHGQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-4-5-14-29-23(27)17-7-9-18(10-8-17)24-22(26)13-11-20(25)19-15-16(2)6-12-21(19)28-3/h6-10,12,15H,4-5,11,13-14H2,1-3H3,(H,24,26).
What are the key properties of butyl 4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]benzoate?
butyl 4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]benzoate has a molecular weight of 397.47 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]benzoate is sourced from PubChem (CID 108807478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).