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

C19H19ClN2O6 — CID 118706577

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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