[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-bromobenzoate

C17H16BrNO4 — CID 2364469

IUPAC[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-bromobenzoate
SMILESCOc1ccc(CNC(=O)COC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H16BrNO4/c1-22-15-8-2-12(3-9-15)10-19-16(20)11-23-17(21)13-4-6-14(18)7-5-13/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyJZSZBEHTDYJGLL-UHFFFAOYSA-N
MW378.22 g/mol
LogP2.93
Rot. Bonds6

About [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-bromobenzoate

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-bromobenzoate (PubChem CID 2364469) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-bromobenzoate
PubChem CID2364469
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-bromobenzoate
SMILESCOc1ccc(CNC(=O)COC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H16BrNO4/c1-22-15-8-2-12(3-9-15)10-19-16(20)11-23-17(21)13-4-6-14(18)7-5-13/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyJZSZBEHTDYJGLL-UHFFFAOYSA-N
XLogP2.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-bromobenzoate?
The IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-bromobenzoate (CID 2364469) is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-bromobenzoate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-bromobenzoate?
The canonical SMILES for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-bromobenzoate is COc1ccc(CNC(=O)COC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-bromobenzoate?
The InChIKey is JZSZBEHTDYJGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-22-15-8-2-12(3-9-15)10-19-16(20)11-23-17(21)13-4-6-14(18)7-5-13/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-bromobenzoate?
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-bromobenzoate has a molecular weight of 378.22 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-bromobenzoate is sourced from PubChem (CID 2364469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).