methyl 3-[3-(2-chlorophenyl)propanoylamino]-2-hydroxybenzoate

C17H16ClNO4 — CID 56543246

IUPACmethyl 3-[3-(2-chlorophenyl)propanoylamino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)CCc2ccccc2Cl)c1O
InChIInChI=1S/C17H16ClNO4/c1-23-17(22)12-6-4-8-14(16(12)21)19-15(20)10-9-11-5-2-3-7-13(11)18/h2-8,21H,9-10H2,1H3,(H,19,20)
InChIKeySSISQHAZNIUIMM-UHFFFAOYSA-N
MW333.77 g/mol
LogP3.40
Rot. Bonds5

About methyl 3-[3-(2-chlorophenyl)propanoylamino]-2-hydroxybenzoate

methyl 3-[3-(2-chlorophenyl)propanoylamino]-2-hydroxybenzoate (PubChem CID 56543246) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is methyl 3-[3-(2-chlorophenyl)propanoylamino]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[3-(2-chlorophenyl)propanoylamino]-2-hydroxybenzoate
PubChem CID56543246
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Namemethyl 3-[3-(2-chlorophenyl)propanoylamino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)CCc2ccccc2Cl)c1O
InChIInChI=1S/C17H16ClNO4/c1-23-17(22)12-6-4-8-14(16(12)21)19-15(20)10-9-11-5-2-3-7-13(11)18/h2-8,21H,9-10H2,1H3,(H,19,20)
InChIKeySSISQHAZNIUIMM-UHFFFAOYSA-N
XLogP3.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-(4-chlorophenyl)propanoylamino]-2-hydroxybenzoate
CID 108745784
3-(2-chlorophenyl)-N-(2-hydroxyphenyl)propanamide
CID 37012040
methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxybenzoate
CID 56577397
3-(2-chlorophenyl)-N-(2-methoxyphenyl)propanamide
CID 17178984
methyl 2-hydroxy-3-[(2-phenylacetyl)amino]benzoate
CID 108768071
methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate
CID 50989106
2-[3-(2-chlorophenyl)propanoylamino]-N-ethylbenzamide
CID 17179030
methyl 2-hydroxy-3-[3-(5-phenylfuran-2-yl)propanoylamino]benzoate
CID 56576384
methyl 2-[3-(2-methoxyphenyl)propanoylamino]benzoate
CID 17360384
methyl 2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 110424083
methyl 2-hydroxy-3-(3-pyridin-3-ylpropanoylamino)benzoate
CID 56784435
methyl 3-[[2-(2-ethylphenoxy)acetyl]amino]-2-hydroxybenzoate
CID 56543416

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2-chlorophenyl)propanoylamino]-2-hydroxybenzoate?
The IUPAC name of methyl 3-[3-(2-chlorophenyl)propanoylamino]-2-hydroxybenzoate (CID 56543246) is methyl 3-[3-(2-chlorophenyl)propanoylamino]-2-hydroxybenzoate.
What is the SMILES notation for methyl 3-[3-(2-chlorophenyl)propanoylamino]-2-hydroxybenzoate?
The canonical SMILES for methyl 3-[3-(2-chlorophenyl)propanoylamino]-2-hydroxybenzoate is COC(=O)c1cccc(NC(=O)CCc2ccccc2Cl)c1O.
What is the InChIKey of methyl 3-[3-(2-chlorophenyl)propanoylamino]-2-hydroxybenzoate?
The InChIKey is SSISQHAZNIUIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-23-17(22)12-6-4-8-14(16(12)21)19-15(20)10-9-11-5-2-3-7-13(11)18/h2-8,21H,9-10H2,1H3,(H,19,20).
What are the key properties of methyl 3-[3-(2-chlorophenyl)propanoylamino]-2-hydroxybenzoate?
methyl 3-[3-(2-chlorophenyl)propanoylamino]-2-hydroxybenzoate has a molecular weight of 333.77 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2-chlorophenyl)propanoylamino]-2-hydroxybenzoate is sourced from PubChem (CID 56543246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).