methyl 2-[3-(3-acetamidoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate

C19H19ClN2O6 — CID 118706577

IUPACmethyl 2-[3-(3-acetamidoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1cccc(NC(C)=O)c1
InChIInChI=1S/C19H19ClN2O6/c1-10(23)21-11-4-3-5-12(8-11)22-16(26)7-6-13-17(19(27)28-2)14(24)9-15(25)18(13)20/h3-5,8-9,24-25H,6-7H2,1-2H3,(H,21,23)(H,22,26)
InChIKeyXLPGHUWAICPTRR-UHFFFAOYSA-N
MW406.82 g/mol
LogP3.07
Rot. Bonds6

About methyl 2-[3-(3-acetamidoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate

methyl 2-[3-(3-acetamidoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate (PubChem CID 118706577) has the molecular formula C19H19ClN2O6 and a molecular weight of 406.82 g/mol. Its IUPAC name is methyl 2-[3-(3-acetamidoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate.

Molecular Properties

Compound Namemethyl 2-[3-(3-acetamidoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate
PubChem CID118706577
Molecular FormulaC19H19ClN2O6
Molecular Weight406.82 g/mol
Exact Mass406.09
IUPAC Namemethyl 2-[3-(3-acetamidoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1cccc(NC(C)=O)c1
InChIInChI=1S/C19H19ClN2O6/c1-10(23)21-11-4-3-5-12(8-11)22-16(26)7-6-13-17(19(27)28-2)14(24)9-15(25)18(13)20/h3-5,8-9,24-25H,6-7H2,1-2H3,(H,21,23)(H,22,26)
InChIKeyXLPGHUWAICPTRR-UHFFFAOYSA-N
XLogP3.07
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[3-(3-bromoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate
CID 118706571
N-(3-acetamidophenyl)-3-(4-methoxyphenyl)propanamide
CID 2671013
methyl 3-[3-(3,4-dichlorophenyl)propanoylamino]benzoate
CID 100595486
N-(3-acetamidophenyl)-3-bromopropanamide
CID 115571578
4-(3-acetamidoanilino)-4-oxobutanoic acid
CID 825460
3-(2,6-dichlorophenyl)-N-(3,4-dimethoxyphenyl)propanamide
CID 100599366
N-(3-acetamidophenyl)-N'-(3,5-dichlorophenyl)propanediamide
CID 108956248
3-(2,6-dimethoxyphenyl)-N-(3-methylphenyl)propanamide
CID 100789387
3-(3-acetamidoanilino)-N-(4-chlorophenyl)propanamide
CID 109038130
N-(3-acetamidophenyl)-3-(1-methylpyrrol-2-yl)propanamide
CID 110700760
N-(3-acetamidophenyl)-3-[2-(2,4-dichlorophenyl)ethylamino]propanamide
CID 109033478
N-(3-acetamidophenyl)-2,6-dihydroxybenzamide
CID 103748896

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-acetamidoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate?
The IUPAC name of methyl 2-[3-(3-acetamidoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate (CID 118706577) is methyl 2-[3-(3-acetamidoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate.
What is the SMILES notation for methyl 2-[3-(3-acetamidoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate?
The canonical SMILES for methyl 2-[3-(3-acetamidoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate is COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1cccc(NC(C)=O)c1.
What is the InChIKey of methyl 2-[3-(3-acetamidoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate?
The InChIKey is XLPGHUWAICPTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O6/c1-10(23)21-11-4-3-5-12(8-11)22-16(26)7-6-13-17(19(27)28-2)14(24)9-15(25)18(13)20/h3-5,8-9,24-25H,6-7H2,1-2H3,(H,21,23)(H,22,26).
What are the key properties of methyl 2-[3-(3-acetamidoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate?
methyl 2-[3-(3-acetamidoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate has a molecular weight of 406.82 g/mol, XLogP of 3.07, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-acetamidoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate is sourced from PubChem (CID 118706577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).