methyl 3-[3-(4-chlorophenyl)propanoylamino]-2-hydroxybenzoate

C17H16ClNO4 — CID 108745784

IUPACmethyl 3-[3-(4-chlorophenyl)propanoylamino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)CCc2ccc(Cl)cc2)c1O
InChIInChI=1S/C17H16ClNO4/c1-23-17(22)13-3-2-4-14(16(13)21)19-15(20)10-7-11-5-8-12(18)9-6-11/h2-6,8-9,21H,7,10H2,1H3,(H,19,20)
InChIKeyKIYXQQIFTXSAKP-UHFFFAOYSA-N
MW333.77 g/mol
LogP3.40
Rot. Bonds5

About methyl 3-[3-(4-chlorophenyl)propanoylamino]-2-hydroxybenzoate

methyl 3-[3-(4-chlorophenyl)propanoylamino]-2-hydroxybenzoate (PubChem CID 108745784) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is methyl 3-[3-(4-chlorophenyl)propanoylamino]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-chlorophenyl)propanoylamino]-2-hydroxybenzoate
PubChem CID108745784
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Namemethyl 3-[3-(4-chlorophenyl)propanoylamino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)CCc2ccc(Cl)cc2)c1O
InChIInChI=1S/C17H16ClNO4/c1-23-17(22)13-3-2-4-14(16(13)21)19-15(20)10-7-11-5-8-12(18)9-6-11/h2-6,8-9,21H,7,10H2,1H3,(H,19,20)
InChIKeyKIYXQQIFTXSAKP-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-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxybenzoate
CID 56577397
methyl 3-[3-(2-chlorophenyl)propanoylamino]-2-hydroxybenzoate
CID 56543246
methyl 2-hydroxy-3-(3-pyridin-3-ylpropanoylamino)benzoate
CID 56784435
methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate
CID 50989106
methyl 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxybenzoate
CID 108745871
methyl 2-hydroxy-3-[(2-phenylacetyl)amino]benzoate
CID 108768071
methyl 5-chloro-2-(3-phenylpropanoylamino)benzoate
CID 171988189
methyl 2-hydroxy-3-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]benzoate
CID 56543449
methyl 2-[3-(4-fluorophenyl)propanoylamino]benzoate
CID 32989548
methyl 3-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-hydroxybenzoate
CID 56543969
methyl 2-[[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108949851
methyl 2-hydroxy-3-(3-methylbutanoylamino)benzoate
CID 108768054

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-chlorophenyl)propanoylamino]-2-hydroxybenzoate?
The IUPAC name of methyl 3-[3-(4-chlorophenyl)propanoylamino]-2-hydroxybenzoate (CID 108745784) is methyl 3-[3-(4-chlorophenyl)propanoylamino]-2-hydroxybenzoate.
What is the SMILES notation for methyl 3-[3-(4-chlorophenyl)propanoylamino]-2-hydroxybenzoate?
The canonical SMILES for methyl 3-[3-(4-chlorophenyl)propanoylamino]-2-hydroxybenzoate is COC(=O)c1cccc(NC(=O)CCc2ccc(Cl)cc2)c1O.
What is the InChIKey of methyl 3-[3-(4-chlorophenyl)propanoylamino]-2-hydroxybenzoate?
The InChIKey is KIYXQQIFTXSAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-23-17(22)13-3-2-4-14(16(13)21)19-15(20)10-7-11-5-8-12(18)9-6-11/h2-6,8-9,21H,7,10H2,1H3,(H,19,20).
What are the key properties of methyl 3-[3-(4-chlorophenyl)propanoylamino]-2-hydroxybenzoate?
methyl 3-[3-(4-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-(4-chlorophenyl)propanoylamino]-2-hydroxybenzoate is sourced from PubChem (CID 108745784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).