methyl 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxybenzoate

C19H18ClNO6 — CID 108745871

IUPACmethyl 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)CCC(=O)c2cc(Cl)ccc2OC)c1O
InChIInChI=1S/C19H18ClNO6/c1-26-16-8-6-11(20)10-13(16)15(22)7-9-17(23)21-14-5-3-4-12(18(14)24)19(25)27-2/h3-6,8,10,24H,7,9H2,1-2H3,(H,21,23)
InChIKeyUQTWXGBHWRSVHZ-UHFFFAOYSA-N
MW391.81 g/mol
LogP3.44
Rot. Bonds7

About methyl 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxybenzoate

methyl 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxybenzoate (PubChem CID 108745871) has the molecular formula C19H18ClNO6 and a molecular weight of 391.81 g/mol. Its IUPAC name is methyl 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxybenzoate
PubChem CID108745871
Molecular FormulaC19H18ClNO6
Molecular Weight391.81 g/mol
Exact Mass391.08
IUPAC Namemethyl 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)CCC(=O)c2cc(Cl)ccc2OC)c1O
InChIInChI=1S/C19H18ClNO6/c1-26-16-8-6-11(20)10-13(16)15(22)7-9-17(23)21-14-5-3-4-12(18(14)24)19(25)27-2/h3-6,8,10,24H,7,9H2,1-2H3,(H,21,23)
InChIKeyUQTWXGBHWRSVHZ-UHFFFAOYSA-N
XLogP3.44
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxybenzoate with MolForge

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Related Compounds

4-(5-chloro-2-methoxyphenyl)-N-(2-fluorophenyl)-4-oxobutanamide
CID 108808249
4-(5-chloro-2-methoxyphenyl)-N-(2,5-dichlorophenyl)-4-oxobutanamide
CID 108796899
4-(5-chloro-2-methoxyphenyl)-N-(2,5-dimethoxyphenyl)-4-oxobutanamide
CID 108796947
methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxybenzoate
CID 56577397
4-(5-chloro-2-methoxyphenyl)-N-(2,4-dimethylphenyl)-4-oxobutanamide
CID 108796959
methyl 3-[3-(4-chlorophenyl)propanoylamino]-2-hydroxybenzoate
CID 108745784
N-(3-bromophenyl)-4-(5-chloro-2-methoxyphenyl)-4-oxobutanamide
CID 108797043
4-(5-chloro-2-methoxyphenyl)-N-(2-methoxy-5-nitrophenyl)-4-oxobutanamide
CID 108797085
4-(5-chloro-2-methoxyphenyl)-N-naphthalen-2-yl-4-oxobutanamide
CID 108797024
methyl 2-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 109039100
methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate
CID 50989106
4-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxybenzoic acid
CID 108808232

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxybenzoate?
The IUPAC name of methyl 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxybenzoate (CID 108745871) is methyl 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxybenzoate.
What is the SMILES notation for methyl 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxybenzoate?
The canonical SMILES for methyl 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxybenzoate is COC(=O)c1cccc(NC(=O)CCC(=O)c2cc(Cl)ccc2OC)c1O.
What is the InChIKey of methyl 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxybenzoate?
The InChIKey is UQTWXGBHWRSVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO6/c1-26-16-8-6-11(20)10-13(16)15(22)7-9-17(23)21-14-5-3-4-12(18(14)24)19(25)27-2/h3-6,8,10,24H,7,9H2,1-2H3,(H,21,23).
What are the key properties of methyl 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxybenzoate?
methyl 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxybenzoate has a molecular weight of 391.81 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxybenzoate is sourced from PubChem (CID 108745871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).