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

C17H16BrNO4 — CID 2530890

IUPAC[2-(2-methylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)Nc2ccccc2C)c1
InChIInChI=1S/C17H16BrNO4/c1-11-5-3-4-6-15(11)19-16(20)10-23-17(21)13-9-12(22-2)7-8-14(13)18/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyOIYHUDWZXCDSFW-UHFFFAOYSA-N
MW378.22 g/mol
LogP3.56
Rot. Bonds5

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

[2-(2-methylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate (PubChem CID 2530890) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
PubChem CID2530890
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)Nc2ccccc2C)c1
InChIInChI=1S/C17H16BrNO4/c1-11-5-3-4-6-15(11)19-16(20)10-23-17(21)13-9-12(22-2)7-8-14(13)18/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyOIYHUDWZXCDSFW-UHFFFAOYSA-N
XLogP3.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531023
[2-(2-acetylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530706
[2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530910
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530860
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524241
[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-(2,5-diethoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 42236291
[2-(3-fluoroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524188
[2-(2-methylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149309
[2-(2-fluoroanilino)-2-oxoethyl] 4-methoxy-2-methylbenzoate
CID 46924950
[2-oxo-2-(propylamino)ethyl] 2-bromo-5-methoxybenzoate
CID 2524308

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate (CID 2530890) is [2-(2-methylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate is COc1ccc(Br)c(C(=O)OCC(=O)Nc2ccccc2C)c1.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The InChIKey is OIYHUDWZXCDSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-11-5-3-4-6-15(11)19-16(20)10-23-17(21)13-9-12(22-2)7-8-14(13)18/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
[2-(2-methylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate has a molecular weight of 378.22 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 2530890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).