[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate

C18H16BrNO6 — CID 2531023

IUPAC[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOC(=O)c1ccccc1NC(=O)COC(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C18H16BrNO6/c1-24-11-7-8-14(19)13(9-11)18(23)26-10-16(21)20-15-6-4-3-5-12(15)17(22)25-2/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyJOQSBULJCOQKON-UHFFFAOYSA-N
MW422.23 g/mol
LogP3.04
Rot. Bonds6

About [2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate

[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate (PubChem CID 2531023) has the molecular formula C18H16BrNO6 and a molecular weight of 422.23 g/mol. Its IUPAC name is [2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
PubChem CID2531023
Molecular FormulaC18H16BrNO6
Molecular Weight422.23 g/mol
Exact Mass421.02
IUPAC Name[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOC(=O)c1ccccc1NC(=O)COC(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C18H16BrNO6/c1-24-11-7-8-14(19)13(9-11)18(23)26-10-16(21)20-15-6-4-3-5-12(15)17(22)25-2/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyJOQSBULJCOQKON-UHFFFAOYSA-N
XLogP3.04
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.23
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-acetylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530706
[2-(2-methylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530890
[2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530910
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530967
[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-bromo-5-methoxybenzoate
CID 18197037
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524241
[2-(2,5-diethoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 42236291
[2-(3-fluoroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524188
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530860
[2-oxo-2-(propylamino)ethyl] 2-bromo-5-methoxybenzoate
CID 2524308
[2-(4-cyanoanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531032
2-O-[2-(4-methoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505239

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The IUPAC name of [2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate (CID 2531023) is [2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The canonical SMILES for [2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate is COC(=O)c1ccccc1NC(=O)COC(=O)c1cc(OC)ccc1Br.
What is the InChIKey of [2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The InChIKey is JOQSBULJCOQKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO6/c1-24-11-7-8-14(19)13(9-11)18(23)26-10-16(21)20-15-6-4-3-5-12(15)17(22)25-2/h3-9H,10H2,1-2H3,(H,20,21).
What are the key properties of [2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate has a molecular weight of 422.23 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 2531023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).