[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate

C27H27Br2NO6 — CID 4995377

IUPAC[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2ccc(COc3c(Br)cc(C)cc3Br)cc2)cc1OC
InChIInChI=1S/C27H27Br2NO6/c1-17-12-21(28)26(22(29)13-17)35-15-19-4-7-20(8-5-19)27(32)36-16-25(31)30-11-10-18-6-9-23(33-2)24(14-18)34-3/h4-9,12-14H,10-11,15-16H2,1-3H3,(H,30,31)
InChIKeyPMBIWSDJOXJQBE-UHFFFAOYSA-N
MW621.32 g/mol
LogP5.63
Rot. Bonds11

About [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate (PubChem CID 4995377) has the molecular formula C27H27Br2NO6 and a molecular weight of 621.32 g/mol. Its IUPAC name is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate.

Molecular Properties

Compound Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
PubChem CID4995377
Molecular FormulaC27H27Br2NO6
Molecular Weight621.32 g/mol
Exact Mass619.02
IUPAC Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2ccc(COc3c(Br)cc(C)cc3Br)cc2)cc1OC
InChIInChI=1S/C27H27Br2NO6/c1-17-12-21(28)26(22(29)13-17)35-15-19-4-7-20(8-5-19)27(32)36-16-25(31)30-11-10-18-6-9-23(33-2)24(14-18)34-3/h4-9,12-14H,10-11,15-16H2,1-3H3,(H,30,31)
InChIKeyPMBIWSDJOXJQBE-UHFFFAOYSA-N
XLogP5.63
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.32
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate with MolForge

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Related Compounds

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 2607192
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 18151669
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064778
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate
CID 43036110
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-propoxybenzoate
CID 24685903
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] pyridine-3-carboxylate
CID 9413378
2-(4-acetyl-2-methoxyphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 18161532
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518969
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 7815174
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502549
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 19201987
(4-amino-3-cyano-2-oxopent-3-enyl) 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 5007598

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate?
The IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate (CID 4995377) is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate.
What is the SMILES notation for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate?
The canonical SMILES for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate is COc1ccc(CCNC(=O)COC(=O)c2ccc(COc3c(Br)cc(C)cc3Br)cc2)cc1OC.
What is the InChIKey of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate?
The InChIKey is PMBIWSDJOXJQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Br2NO6/c1-17-12-21(28)26(22(29)13-17)35-15-19-4-7-20(8-5-19)27(32)36-16-25(31)30-11-10-18-6-9-23(33-2)24(14-18)34-3/h4-9,12-14H,10-11,15-16H2,1-3H3,(H,30,31).
What are the key properties of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate?
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate has a molecular weight of 621.32 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate is sourced from PubChem (CID 4995377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).