methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxybenzoate

C18H18ClNO5 — CID 56577397

IUPACmethyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)CCc2ccc(OC)c(Cl)c2)c1O
InChIInChI=1S/C18H18ClNO5/c1-24-15-8-6-11(10-13(15)19)7-9-16(21)20-14-5-3-4-12(17(14)22)18(23)25-2/h3-6,8,10,22H,7,9H2,1-2H3,(H,20,21)
InChIKeyKVLQNQNEBVZHMX-UHFFFAOYSA-N
MW363.80 g/mol
LogP3.41
Rot. Bonds6

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

methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxybenzoate (PubChem CID 56577397) has the molecular formula C18H18ClNO5 and a molecular weight of 363.80 g/mol. Its IUPAC name is methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxybenzoate
PubChem CID56577397
Molecular FormulaC18H18ClNO5
Molecular Weight363.80 g/mol
Exact Mass363.09
IUPAC Namemethyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)CCc2ccc(OC)c(Cl)c2)c1O
InChIInChI=1S/C18H18ClNO5/c1-24-15-8-6-11(10-13(15)19)7-9-16(21)20-14-5-3-4-12(17(14)22)18(23)25-2/h3-6,8,10,22H,7,9H2,1-2H3,(H,20,21)
InChIKeyKVLQNQNEBVZHMX-UHFFFAOYSA-N
XLogP3.41
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
methyl 3-[3-(2-chlorophenyl)propanoylamino]-2-hydroxybenzoate
CID 56543246
methyl 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxybenzoate
CID 108745871
methyl 2-hydroxy-3-(3-pyridin-3-ylpropanoylamino)benzoate
CID 56784435
3-(3-chloro-4-methylphenyl)-N-(2-methoxyphenyl)propanamide
CID 18124058
methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate
CID 50989106
methyl 2-hydroxy-3-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]benzoate
CID 56543449
N-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methoxyphenyl)propanamide
CID 35425039
3-(3,4-dimethoxyphenyl)-N-(2-hydroxyphenyl)propanamide
CID 12822107
methyl 3-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-2-hydroxybenzoate
CID 56543338
3-[4-[3-(3-chloro-4-methoxyphenyl)propanoylamino]phenyl]propanoic acid
CID 119252525
3-(3-chloro-4-methoxyphenyl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 55509816

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxybenzoate?
The IUPAC name of methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxybenzoate (CID 56577397) is methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxybenzoate.
What is the SMILES notation for methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxybenzoate?
The canonical SMILES for methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxybenzoate is COC(=O)c1cccc(NC(=O)CCc2ccc(OC)c(Cl)c2)c1O.
What is the InChIKey of methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxybenzoate?
The InChIKey is KVLQNQNEBVZHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5/c1-24-15-8-6-11(10-13(15)19)7-9-16(21)20-14-5-3-4-12(17(14)22)18(23)25-2/h3-6,8,10,22H,7,9H2,1-2H3,(H,20,21).
What are the key properties of methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxybenzoate?
methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxybenzoate has a molecular weight of 363.80 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxybenzoate is sourced from PubChem (CID 56577397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).