methyl 4-acetamido-2-[2-(3-acetamido-2-bromo-4-chloro-6-methoxycarbonylphenoxy)ethoxy]-3-bromo-5-chlorobenzoate

C22H20Br2Cl2N2O8 — CID 76847760

IUPACmethyl 4-acetamido-2-[2-(3-acetamido-2-bromo-4-chloro-6-methoxycarbonylphenoxy)ethoxy]-3-bromo-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)c(NC(C)=O)c(Br)c1OCCOc1c(C(=O)OC)cc(Cl)c(NC(C)=O)c1Br
InChIInChI=1S/C22H20Br2Cl2N2O8/c1-9(29)27-17-13(25)7-11(21(31)33-3)19(15(17)23)35-5-6-36-20-12(22(32)34-4)8-14(26)18(16(20)24)28-10(2)30/h7-8H,5-6H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyAJNQFSUHNFGYHX-UHFFFAOYSA-N
MW671.12 g/mol
LogP5.47
Rot. Bonds9

About methyl 4-acetamido-2-[2-(3-acetamido-2-bromo-4-chloro-6-methoxycarbonylphenoxy)ethoxy]-3-bromo-5-chlorobenzoate

methyl 4-acetamido-2-[2-(3-acetamido-2-bromo-4-chloro-6-methoxycarbonylphenoxy)ethoxy]-3-bromo-5-chlorobenzoate (PubChem CID 76847760) has the molecular formula C22H20Br2Cl2N2O8 and a molecular weight of 671.12 g/mol. Its IUPAC name is methyl 4-acetamido-2-[2-(3-acetamido-2-bromo-4-chloro-6-methoxycarbonylphenoxy)ethoxy]-3-bromo-5-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-acetamido-2-[2-(3-acetamido-2-bromo-4-chloro-6-methoxycarbonylphenoxy)ethoxy]-3-bromo-5-chlorobenzoate
PubChem CID76847760
Molecular FormulaC22H20Br2Cl2N2O8
Molecular Weight671.12 g/mol
Exact Mass667.90
IUPAC Namemethyl 4-acetamido-2-[2-(3-acetamido-2-bromo-4-chloro-6-methoxycarbonylphenoxy)ethoxy]-3-bromo-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)c(NC(C)=O)c(Br)c1OCCOc1c(C(=O)OC)cc(Cl)c(NC(C)=O)c1Br
InChIInChI=1S/C22H20Br2Cl2N2O8/c1-9(29)27-17-13(25)7-11(21(31)33-3)19(15(17)23)35-5-6-36-20-12(22(32)34-4)8-14(26)18(16(20)24)28-10(2)30/h7-8H,5-6H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyAJNQFSUHNFGYHX-UHFFFAOYSA-N
XLogP5.47
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.12
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-acetamido-3-bromo-2-(2-bromoethoxy)-5-chlorobenzoate
CID 76847714
methyl 4-acetamido-5-chloro-1-benzofuran-7-carboxylate
CID 11108337
N-(4-bromo-2,6-dichlorophenyl)acetamide
CID 12622270
methyl 4-acetamido-5-chloro-2-hydroxy-3-nitrobenzoate
CID 15125648
methyl 4-bromo-5-[(2-bromo-3,4-dimethoxy-5-methoxycarbonylphenyl)methyl]-2,3-dimethoxybenzoate
CID 132564114
methyl 5-amino-3-chloro-2-(2-ethoxyethoxy)benzoate
CID 107197296
methyl 4-acetamido-5-chloro-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 10756459
methyl 4-bromo-2-chloro-5-ethylbenzoate
CID 130064473
methyl 3-acetamido-4-bromo-6-chloro-2-nitrosobenzoate
CID 170016545
methyl 4-acetamido-5-chloro-2-hydroxy-3-(2-trimethylsilylethynyl)benzoate
CID 19379151
methyl 5-amino-3-chloro-2-pentoxybenzoate
CID 107197652
methyl 3-bromo-4-chloro-2-hydroxybenzoate
CID 171027268

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetamido-2-[2-(3-acetamido-2-bromo-4-chloro-6-methoxycarbonylphenoxy)ethoxy]-3-bromo-5-chlorobenzoate?
The IUPAC name of methyl 4-acetamido-2-[2-(3-acetamido-2-bromo-4-chloro-6-methoxycarbonylphenoxy)ethoxy]-3-bromo-5-chlorobenzoate (CID 76847760) is methyl 4-acetamido-2-[2-(3-acetamido-2-bromo-4-chloro-6-methoxycarbonylphenoxy)ethoxy]-3-bromo-5-chlorobenzoate.
What is the SMILES notation for methyl 4-acetamido-2-[2-(3-acetamido-2-bromo-4-chloro-6-methoxycarbonylphenoxy)ethoxy]-3-bromo-5-chlorobenzoate?
The canonical SMILES for methyl 4-acetamido-2-[2-(3-acetamido-2-bromo-4-chloro-6-methoxycarbonylphenoxy)ethoxy]-3-bromo-5-chlorobenzoate is COC(=O)c1cc(Cl)c(NC(C)=O)c(Br)c1OCCOc1c(C(=O)OC)cc(Cl)c(NC(C)=O)c1Br.
What is the InChIKey of methyl 4-acetamido-2-[2-(3-acetamido-2-bromo-4-chloro-6-methoxycarbonylphenoxy)ethoxy]-3-bromo-5-chlorobenzoate?
The InChIKey is AJNQFSUHNFGYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Br2Cl2N2O8/c1-9(29)27-17-13(25)7-11(21(31)33-3)19(15(17)23)35-5-6-36-20-12(22(32)34-4)8-14(26)18(16(20)24)28-10(2)30/h7-8H,5-6H2,1-4H3,(H,27,29)(H,28,30).
What are the key properties of methyl 4-acetamido-2-[2-(3-acetamido-2-bromo-4-chloro-6-methoxycarbonylphenoxy)ethoxy]-3-bromo-5-chlorobenzoate?
methyl 4-acetamido-2-[2-(3-acetamido-2-bromo-4-chloro-6-methoxycarbonylphenoxy)ethoxy]-3-bromo-5-chlorobenzoate has a molecular weight of 671.12 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetamido-2-[2-(3-acetamido-2-bromo-4-chloro-6-methoxycarbonylphenoxy)ethoxy]-3-bromo-5-chlorobenzoate is sourced from PubChem (CID 76847760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).