methoxymethane;methyl 2-(bromomethyl)-4-[2-[4-(bromomethyl)-3-formylphenoxy]ethoxy]-3-chlorobenzoate

C21H23Br2ClO6 — CID 171810763

IUPACmethoxymethane;methyl 2-(bromomethyl)-4-[2-[4-(bromomethyl)-3-formylphenoxy]ethoxy]-3-chlorobenzoate
SMILESCOC.COC(=O)c1ccc(OCCOc2ccc(CBr)c(C=O)c2)c(Cl)c1CBr
InChIInChI=1S/C19H17Br2ClO5.C2H6O/c1-25-19(24)15-4-5-17(18(22)16(15)10-21)27-7-6-26-14-3-2-12(9-20)13(8-14)11-23;1-3-2/h2-5,8,11H,6-7,9-10H2,1H3;1-2H3
InChIKeyBXTCDZQACKUZRY-UHFFFAOYSA-N
MW566.67 g/mol
LogP5.45
Rot. Bonds9

About methoxymethane;methyl 2-(bromomethyl)-4-[2-[4-(bromomethyl)-3-formylphenoxy]ethoxy]-3-chlorobenzoate

methoxymethane;methyl 2-(bromomethyl)-4-[2-[4-(bromomethyl)-3-formylphenoxy]ethoxy]-3-chlorobenzoate (PubChem CID 171810763) has the molecular formula C21H23Br2ClO6 and a molecular weight of 566.67 g/mol. Its IUPAC name is methoxymethane;methyl 2-(bromomethyl)-4-[2-[4-(bromomethyl)-3-formylphenoxy]ethoxy]-3-chlorobenzoate.

Molecular Properties

Compound Namemethoxymethane;methyl 2-(bromomethyl)-4-[2-[4-(bromomethyl)-3-formylphenoxy]ethoxy]-3-chlorobenzoate
PubChem CID171810763
Molecular FormulaC21H23Br2ClO6
Molecular Weight566.67 g/mol
Exact Mass563.95
IUPAC Namemethoxymethane;methyl 2-(bromomethyl)-4-[2-[4-(bromomethyl)-3-formylphenoxy]ethoxy]-3-chlorobenzoate
SMILESCOC.COC(=O)c1ccc(OCCOc2ccc(CBr)c(C=O)c2)c(Cl)c1CBr
InChIInChI=1S/C19H17Br2ClO5.C2H6O/c1-25-19(24)15-4-5-17(18(22)16(15)10-21)27-7-6-26-14-3-2-12(9-20)13(8-14)11-23;1-3-2/h2-5,8,11H,6-7,9-10H2,1H3;1-2H3
InChIKeyBXTCDZQACKUZRY-UHFFFAOYSA-N
XLogP5.45
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.67
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-formyl-5-[3-(3-formyl-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 171810891
methyl 2-(bromomethyl)-5-ethoxybenzoate
CID 86723822
methoxymethane;methyl 5-[3-(4-formyl-3-methylphenoxy)propoxy]-2-methylbenzoate
CID 171810853
methyl 3-(bromomethyl)-2,4-dichlorobenzoate
CID 15477480
methyl 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzoate
CID 7705076
methyl 3,4-bis(bromomethyl)-2-methoxybenzoate
CID 141367538
dimethyl 4-(7-bromoheptoxy)benzene-1,2-dicarboxylate
CID 167279907
methyl 2-(bromomethyl)-4-prop-2-ynoxybenzoate
CID 156508031
methyl (2S)-4-(3-chloro-4-formylphenoxy)-2-methylbutanoate
CID 178028992
methyl 2-amino-4-(2-methoxyethoxy)benzoate
CID 166066284
methyl 3-(bromomethyl)-4-formylbenzoate
CID 88552817
2,5-diformyl-4-methoxycarbonylbenzoic acid;methoxymethane
CID 176556695

Frequently Asked Questions

What is the IUPAC name of methoxymethane;methyl 2-(bromomethyl)-4-[2-[4-(bromomethyl)-3-formylphenoxy]ethoxy]-3-chlorobenzoate?
The IUPAC name of methoxymethane;methyl 2-(bromomethyl)-4-[2-[4-(bromomethyl)-3-formylphenoxy]ethoxy]-3-chlorobenzoate (CID 171810763) is methoxymethane;methyl 2-(bromomethyl)-4-[2-[4-(bromomethyl)-3-formylphenoxy]ethoxy]-3-chlorobenzoate.
What is the SMILES notation for methoxymethane;methyl 2-(bromomethyl)-4-[2-[4-(bromomethyl)-3-formylphenoxy]ethoxy]-3-chlorobenzoate?
The canonical SMILES for methoxymethane;methyl 2-(bromomethyl)-4-[2-[4-(bromomethyl)-3-formylphenoxy]ethoxy]-3-chlorobenzoate is COC.COC(=O)c1ccc(OCCOc2ccc(CBr)c(C=O)c2)c(Cl)c1CBr.
What is the InChIKey of methoxymethane;methyl 2-(bromomethyl)-4-[2-[4-(bromomethyl)-3-formylphenoxy]ethoxy]-3-chlorobenzoate?
The InChIKey is BXTCDZQACKUZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Br2ClO5.C2H6O/c1-25-19(24)15-4-5-17(18(22)16(15)10-21)27-7-6-26-14-3-2-12(9-20)13(8-14)11-23;1-3-2/h2-5,8,11H,6-7,9-10H2,1H3;1-2H3.
What are the key properties of methoxymethane;methyl 2-(bromomethyl)-4-[2-[4-(bromomethyl)-3-formylphenoxy]ethoxy]-3-chlorobenzoate?
methoxymethane;methyl 2-(bromomethyl)-4-[2-[4-(bromomethyl)-3-formylphenoxy]ethoxy]-3-chlorobenzoate has a molecular weight of 566.67 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethane;methyl 2-(bromomethyl)-4-[2-[4-(bromomethyl)-3-formylphenoxy]ethoxy]-3-chlorobenzoate is sourced from PubChem (CID 171810763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).