[2-oxo-2-(2-phenoxyanilino)ethyl] 4-bromo-3,5-dimethoxybenzoate

C23H20BrNO6 — CID 27988252

IUPAC[2-oxo-2-(2-phenoxyanilino)ethyl] 4-bromo-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccccc2Oc2ccccc2)cc(OC)c1Br
InChIInChI=1S/C23H20BrNO6/c1-28-19-12-15(13-20(29-2)22(19)24)23(27)30-14-21(26)25-17-10-6-7-11-18(17)31-16-8-4-3-5-9-16/h3-13H,14H2,1-2H3,(H,25,26)
InChIKeyPGQVILFEHWAOEO-UHFFFAOYSA-N
MW486.32 g/mol
LogP5.05
Rot. Bonds8

About [2-oxo-2-(2-phenoxyanilino)ethyl] 4-bromo-3,5-dimethoxybenzoate

[2-oxo-2-(2-phenoxyanilino)ethyl] 4-bromo-3,5-dimethoxybenzoate (PubChem CID 27988252) has the molecular formula C23H20BrNO6 and a molecular weight of 486.32 g/mol. Its IUPAC name is [2-oxo-2-(2-phenoxyanilino)ethyl] 4-bromo-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenoxyanilino)ethyl] 4-bromo-3,5-dimethoxybenzoate
PubChem CID27988252
Molecular FormulaC23H20BrNO6
Molecular Weight486.32 g/mol
Exact Mass485.05
IUPAC Name[2-oxo-2-(2-phenoxyanilino)ethyl] 4-bromo-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccccc2Oc2ccccc2)cc(OC)c1Br
InChIInChI=1S/C23H20BrNO6/c1-28-19-12-15(13-20(29-2)22(19)24)23(27)30-14-21(26)25-17-10-6-7-11-18(17)31-16-8-4-3-5-9-16/h3-13H,14H2,1-2H3,(H,25,26)
InChIKeyPGQVILFEHWAOEO-UHFFFAOYSA-N
XLogP5.05
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.32
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(2-phenoxyanilino)ethyl] 3-amino-4-methoxybenzoate
CID 71863645
[2-oxo-2-(2-phenoxyanilino)ethyl] 3-fluoro-4-methoxybenzoate
CID 8702272
[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 4-methoxybenzoate
CID 41174435
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-phenoxybenzoate
CID 7838043
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988295
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988260
2-(2-methoxy-4-methylphenoxy)-N-(2-phenoxyphenyl)acetamide
CID 35079349
methyl 3-[[2-(4-bromo-3,5-dimethoxybenzoyl)oxyacetyl]amino]thiophene-2-carboxylate
CID 36715295
4-methoxy-2-[2-oxo-2-(2-phenoxyanilino)ethoxy]benzamide
CID 17478551
N-(2-methoxyphenyl)-2-(2-phenoxyanilino)acetamide
CID 7922855
2-(3,4-dimethylphenoxy)-N-(2-phenoxyphenyl)acetamide
CID 21368284
[2-(2-methoxyanilino)-2-oxoethyl] 3-acetylbenzoate
CID 46860686

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenoxyanilino)ethyl] 4-bromo-3,5-dimethoxybenzoate?
The IUPAC name of [2-oxo-2-(2-phenoxyanilino)ethyl] 4-bromo-3,5-dimethoxybenzoate (CID 27988252) is [2-oxo-2-(2-phenoxyanilino)ethyl] 4-bromo-3,5-dimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(2-phenoxyanilino)ethyl] 4-bromo-3,5-dimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(2-phenoxyanilino)ethyl] 4-bromo-3,5-dimethoxybenzoate is COc1cc(C(=O)OCC(=O)Nc2ccccc2Oc2ccccc2)cc(OC)c1Br.
What is the InChIKey of [2-oxo-2-(2-phenoxyanilino)ethyl] 4-bromo-3,5-dimethoxybenzoate?
The InChIKey is PGQVILFEHWAOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO6/c1-28-19-12-15(13-20(29-2)22(19)24)23(27)30-14-21(26)25-17-10-6-7-11-18(17)31-16-8-4-3-5-9-16/h3-13H,14H2,1-2H3,(H,25,26).
What are the key properties of [2-oxo-2-(2-phenoxyanilino)ethyl] 4-bromo-3,5-dimethoxybenzoate?
[2-oxo-2-(2-phenoxyanilino)ethyl] 4-bromo-3,5-dimethoxybenzoate has a molecular weight of 486.32 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenoxyanilino)ethyl] 4-bromo-3,5-dimethoxybenzoate is sourced from PubChem (CID 27988252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).