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

C17H15BrClNO5 — CID 118706571

IUPACmethyl 2-[3-(3-bromoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C17H15BrClNO5/c1-25-17(24)15-11(16(19)13(22)8-12(15)21)5-6-14(23)20-10-4-2-3-9(18)7-10/h2-4,7-8,21-22H,5-6H2,1H3,(H,20,23)
InChIKeyXBMUMOUSUKZXQJ-UHFFFAOYSA-N
MW428.67 g/mol
LogP3.87
Rot. Bonds5

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

methyl 2-[3-(3-bromoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate (PubChem CID 118706571) has the molecular formula C17H15BrClNO5 and a molecular weight of 428.67 g/mol. Its IUPAC name is methyl 2-[3-(3-bromoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate.

Molecular Properties

Compound Namemethyl 2-[3-(3-bromoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate
PubChem CID118706571
Molecular FormulaC17H15BrClNO5
Molecular Weight428.67 g/mol
Exact Mass426.98
IUPAC Namemethyl 2-[3-(3-bromoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C17H15BrClNO5/c1-25-17(24)15-11(16(19)13(22)8-12(15)21)5-6-14(23)20-10-4-2-3-9(18)7-10/h2-4,7-8,21-22H,5-6H2,1H3,(H,20,23)
InChIKeyXBMUMOUSUKZXQJ-UHFFFAOYSA-N
XLogP3.87
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.67
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-(3-acetamidoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate
CID 118706577
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[2-(3-bromoanilino)-2-oxoethyl] 2,6-dichlorobenzoate
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N-(3-bromophenyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide
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3-(3-bromophenyl)-N-(3-hydroxyphenyl)propanamide
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N-(3-bromophenyl)-3,3-dimethylbutanamide
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methyl 3-[3-(3,4-dichlorophenyl)propanoylamino]benzoate
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N-(3-bromophenyl)-4-(5-chloro-2-methoxyphenyl)-4-oxobutanamide
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N-(3-bromophenyl)-3-[2-(2-methoxyphenyl)ethylamino]propanamide
CID 109025458

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-bromoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate?
The IUPAC name of methyl 2-[3-(3-bromoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate (CID 118706571) is methyl 2-[3-(3-bromoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate.
What is the SMILES notation for methyl 2-[3-(3-bromoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate?
The canonical SMILES for methyl 2-[3-(3-bromoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate is COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1cccc(Br)c1.
What is the InChIKey of methyl 2-[3-(3-bromoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate?
The InChIKey is XBMUMOUSUKZXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO5/c1-25-17(24)15-11(16(19)13(22)8-12(15)21)5-6-14(23)20-10-4-2-3-9(18)7-10/h2-4,7-8,21-22H,5-6H2,1H3,(H,20,23).
What are the key properties of methyl 2-[3-(3-bromoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate?
methyl 2-[3-(3-bromoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate has a molecular weight of 428.67 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-bromoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate is sourced from PubChem (CID 118706571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).