[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate

C21H22BrNO6 — CID 35863446

IUPAC[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Br)cc(C(=O)OCC(=O)c2ccc(NC(=O)CC)cc2)cc1OC
InChIInChI=1S/C21H22BrNO6/c1-4-19(25)23-15-8-6-13(7-9-15)17(24)12-29-21(26)14-10-16(22)20(28-5-2)18(11-14)27-3/h6-11H,4-5,12H2,1-3H3,(H,23,25)
InChIKeyOENHBLIXSKCSFM-UHFFFAOYSA-N
MW464.31 g/mol
LogP4.24
Rot. Bonds9

About [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate (PubChem CID 35863446) has the molecular formula C21H22BrNO6 and a molecular weight of 464.31 g/mol. Its IUPAC name is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
PubChem CID35863446
Molecular FormulaC21H22BrNO6
Molecular Weight464.31 g/mol
Exact Mass463.06
IUPAC Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Br)cc(C(=O)OCC(=O)c2ccc(NC(=O)CC)cc2)cc1OC
InChIInChI=1S/C21H22BrNO6/c1-4-19(25)23-15-8-6-13(7-9-15)17(24)12-29-21(26)14-10-16(22)20(28-5-2)18(11-14)27-3/h6-11H,4-5,12H2,1-3H3,(H,23,25)
InChIKeyOENHBLIXSKCSFM-UHFFFAOYSA-N
XLogP4.24
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.31
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 3269803
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 30031761
[2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634729
[2-(carbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634732
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2,4,5-trimethoxybenzoate
CID 7394924
[2-(4-ethylanilino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
CID 18273018
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 31188010
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7645790
(2-anilino-2-oxoethyl) 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7557961
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8848070
[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634730
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8848079

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate (CID 35863446) is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate is CCOc1c(Br)cc(C(=O)OCC(=O)c2ccc(NC(=O)CC)cc2)cc1OC.
What is the InChIKey of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The InChIKey is OENHBLIXSKCSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO6/c1-4-19(25)23-15-8-6-13(7-9-15)17(24)12-29-21(26)14-10-16(22)20(28-5-2)18(11-14)27-3/h6-11H,4-5,12H2,1-3H3,(H,23,25).
What are the key properties of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate has a molecular weight of 464.31 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 35863446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).