[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate

C17H16BrNO6 — CID 16525429

IUPAC[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
SMILESCOc1cc(NC(=O)COC(=O)c2cc(Br)ccc2O)cc(OC)c1
InChIInChI=1S/C17H16BrNO6/c1-23-12-6-11(7-13(8-12)24-2)19-16(21)9-25-17(22)14-5-10(18)3-4-15(14)20/h3-8,20H,9H2,1-2H3,(H,19,21)
InChIKeyKXOZHHJTAKFBSV-UHFFFAOYSA-N
MW410.22 g/mol
LogP2.97
Rot. Bonds6

About [2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate

[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate (PubChem CID 16525429) has the molecular formula C17H16BrNO6 and a molecular weight of 410.22 g/mol. Its IUPAC name is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
PubChem CID16525429
Molecular FormulaC17H16BrNO6
Molecular Weight410.22 g/mol
Exact Mass409.02
IUPAC Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
SMILESCOc1cc(NC(=O)COC(=O)c2cc(Br)ccc2O)cc(OC)c1
InChIInChI=1S/C17H16BrNO6/c1-23-12-6-11(7-13(8-12)24-2)19-16(21)9-25-17(22)14-5-10(18)3-4-15(14)20/h3-8,20H,9H2,1-2H3,(H,19,21)
InChIKeyKXOZHHJTAKFBSV-UHFFFAOYSA-N
XLogP2.97
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.22
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 16525432
[2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 2630341
[2-(2-methoxyethylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7365593
[2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7365642
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555202
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520086
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149328
[2-(2-fluoroanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 2630367
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 27625804
[2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2516602
[2-(2,3-dimethylanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7365657
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromo-2-hydroxybenzoate
CID 16525414

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
The IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate (CID 16525429) is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate.
What is the SMILES notation for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
The canonical SMILES for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate is COc1cc(NC(=O)COC(=O)c2cc(Br)ccc2O)cc(OC)c1.
What is the InChIKey of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
The InChIKey is KXOZHHJTAKFBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO6/c1-23-12-6-11(7-13(8-12)24-2)19-16(21)9-25-17(22)14-5-10(18)3-4-15(14)20/h3-8,20H,9H2,1-2H3,(H,19,21).
What are the key properties of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate has a molecular weight of 410.22 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate is sourced from PubChem (CID 16525429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).