[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate

C22H26BrNO7 — CID 30031761

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1ccc(NC(=O)COC(=O)c2cc(Br)c(OCC)c(OC)c2)cc1OCC
InChIInChI=1S/C22H26BrNO7/c1-5-28-17-9-8-15(12-18(17)29-6-2)24-20(25)13-31-22(26)14-10-16(23)21(30-7-3)19(11-14)27-4/h8-12H,5-7,13H2,1-4H3,(H,24,25)
InChIKeyQAFPJNSLKYBTDY-UHFFFAOYSA-N
MW496.35 g/mol
LogP4.45
Rot. Bonds11

About [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate

[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate (PubChem CID 30031761) has the molecular formula C22H26BrNO7 and a molecular weight of 496.35 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
PubChem CID30031761
Molecular FormulaC22H26BrNO7
Molecular Weight496.35 g/mol
Exact Mass495.09
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1ccc(NC(=O)COC(=O)c2cc(Br)c(OCC)c(OC)c2)cc1OCC
InChIInChI=1S/C22H26BrNO7/c1-5-28-17-9-8-15(12-18(17)29-6-2)24-20(25)13-31-22(26)14-10-16(23)21(30-7-3)19(11-14)27-4/h8-12H,5-7,13H2,1-4H3,(H,24,25)
InChIKeyQAFPJNSLKYBTDY-UHFFFAOYSA-N
XLogP4.45
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.35
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate with MolForge

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Related Compounds

[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] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 35863446
[2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634729
[2-(4-ethylanilino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
CID 18273018
(2-anilino-2-oxoethyl) 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7557961
[2-(carbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634732
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8848070
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485668
[2-(2-ethoxyanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35774318
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 30028812
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7487592
[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-(3,4-diethoxyanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate (CID 30031761) is [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate is CCOc1ccc(NC(=O)COC(=O)c2cc(Br)c(OCC)c(OC)c2)cc1OCC.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The InChIKey is QAFPJNSLKYBTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO7/c1-5-28-17-9-8-15(12-18(17)29-6-2)24-20(25)13-31-22(26)14-10-16(23)21(30-7-3)19(11-14)27-4/h8-12H,5-7,13H2,1-4H3,(H,24,25).
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate has a molecular weight of 496.35 g/mol, XLogP of 4.45, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 30031761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).