methyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-hydroxybenzoate

C18H16ClNO5 — CID 108744924

IUPACmethyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-hydroxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)CCC(=O)c2ccc(Cl)cc2)c(O)c1
InChIInChI=1S/C18H16ClNO5/c1-25-18(24)12-4-7-14(16(22)10-12)20-17(23)9-8-15(21)11-2-5-13(19)6-3-11/h2-7,10,22H,8-9H2,1H3,(H,20,23)
InChIKeyCXDMNOINESBQDX-UHFFFAOYSA-N
MW361.78 g/mol
LogP3.43
Rot. Bonds6

About methyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-hydroxybenzoate

methyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-hydroxybenzoate (PubChem CID 108744924) has the molecular formula C18H16ClNO5 and a molecular weight of 361.78 g/mol. Its IUPAC name is methyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-hydroxybenzoate
PubChem CID108744924
Molecular FormulaC18H16ClNO5
Molecular Weight361.78 g/mol
Exact Mass361.07
IUPAC Namemethyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-hydroxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)CCC(=O)c2ccc(Cl)cc2)c(O)c1
InChIInChI=1S/C18H16ClNO5/c1-25-18(24)12-4-7-14(16(22)10-12)20-17(23)9-8-15(21)11-2-5-13(19)6-3-11/h2-7,10,22H,8-9H2,1H3,(H,20,23)
InChIKeyCXDMNOINESBQDX-UHFFFAOYSA-N
XLogP3.43
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-hydroxybenzoate 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

methyl 4-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]-3-hydroxybenzoate
CID 108767112
N-(4-chloro-2-methylphenyl)-4-(4-chlorophenyl)-4-oxobutanamide
CID 26664486
methyl 4-chloro-3-[[4-(3-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 110424495
4-(4-chlorophenyl)-N-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 26709895
methyl 3-hydroxy-4-[4-(4-methoxyphenoxy)butanoylamino]benzoate
CID 108767226
N-(5-acetyl-2-chlorophenyl)-4-(4-chlorophenyl)-4-oxobutanamide
CID 108808163
N-(5-acetamido-2-methoxyphenyl)-4-(4-chlorophenyl)-4-oxobutanamide
CID 26889665
methyl 4-[(5-chloro-2-methoxybenzoyl)amino]-3-hydroxybenzoate
CID 108767153
methyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate
CID 41498932
N-[4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2,5-dimethoxyphenyl]benzamide
CID 26877905
methyl 3-hydroxy-4-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoate
CID 75392071
methyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate
CID 110356123

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-hydroxybenzoate?
The IUPAC name of methyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-hydroxybenzoate (CID 108744924) is methyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-hydroxybenzoate.
What is the SMILES notation for methyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-hydroxybenzoate?
The canonical SMILES for methyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-hydroxybenzoate is COC(=O)c1ccc(NC(=O)CCC(=O)c2ccc(Cl)cc2)c(O)c1.
What is the InChIKey of methyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-hydroxybenzoate?
The InChIKey is CXDMNOINESBQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO5/c1-25-18(24)12-4-7-14(16(22)10-12)20-17(23)9-8-15(21)11-2-5-13(19)6-3-11/h2-7,10,22H,8-9H2,1H3,(H,20,23).
What are the key properties of methyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-hydroxybenzoate?
methyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-hydroxybenzoate has a molecular weight of 361.78 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-hydroxybenzoate is sourced from PubChem (CID 108744924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).