methyl 2-bromo-4-methoxy-3-methoxycarbonyloxy-6-(3-methoxy-3-oxopropyl)benzoate

C15H17BrO8 — CID 71578787

IUPACmethyl 2-bromo-4-methoxy-3-methoxycarbonyloxy-6-(3-methoxy-3-oxopropyl)benzoate
SMILESCOC(=O)CCc1cc(OC)c(OC(=O)OC)c(Br)c1C(=O)OC
InChIInChI=1S/C15H17BrO8/c1-20-9-7-8(5-6-10(17)21-2)11(14(18)22-3)12(16)13(9)24-15(19)23-4/h7H,5-6H2,1-4H3
InChIKeyMOOMFTGIAAMGRV-UHFFFAOYSA-N
MW405.20 g/mol
LogP2.50
Rot. Bonds6

About methyl 2-bromo-4-methoxy-3-methoxycarbonyloxy-6-(3-methoxy-3-oxopropyl)benzoate

methyl 2-bromo-4-methoxy-3-methoxycarbonyloxy-6-(3-methoxy-3-oxopropyl)benzoate (PubChem CID 71578787) has the molecular formula C15H17BrO8 and a molecular weight of 405.20 g/mol. Its IUPAC name is methyl 2-bromo-4-methoxy-3-methoxycarbonyloxy-6-(3-methoxy-3-oxopropyl)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-methoxy-3-methoxycarbonyloxy-6-(3-methoxy-3-oxopropyl)benzoate
PubChem CID71578787
Molecular FormulaC15H17BrO8
Molecular Weight405.20 g/mol
Exact Mass404.01
IUPAC Namemethyl 2-bromo-4-methoxy-3-methoxycarbonyloxy-6-(3-methoxy-3-oxopropyl)benzoate
SMILESCOC(=O)CCc1cc(OC)c(OC(=O)OC)c(Br)c1C(=O)OC
InChIInChI=1S/C15H17BrO8/c1-20-9-7-8(5-6-10(17)21-2)11(14(18)22-3)12(16)13(9)24-15(19)23-4/h7H,5-6H2,1-4H3
InChIKeyMOOMFTGIAAMGRV-UHFFFAOYSA-N
XLogP2.50
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.20
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2,5-dimethoxy-3,4-dimethylphenyl)propanoate
CID 116927465
methyl 3-(2-hydroxy-4,5-dimethoxyphenyl)propanoate
CID 12862928
methyl 2,3-dichloro-6-(3-methoxy-3-oxopropyl)benzoate
CID 70566901
methyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate
CID 131473827
(2,6-dimethylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate
CID 1406368
methyl 2-methoxy-6-methoxycarbonyloxybenzoate
CID 174850482
methyl 5-(3-methoxy-3-oxopropyl)-2-methylindazole-4-carboxylate
CID 59145936
methyl 3-(4-bromo-2-hydroxyphenyl)propanoate
CID 154733783
phenyl 3-(2-bromo-4,5-dimethoxyphenyl)propanoate
CID 1406363
methyl 3-bromo-2,6-dimethoxy-4-methylbenzoate
CID 121224482
methyl 2-(difluoromethoxy)-6-(3-methoxy-3-oxopropyl)benzoate
CID 134649355
methyl 2-(3-methoxy-3-oxopropyl)-5-methylbenzoate
CID 134614148

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-methoxy-3-methoxycarbonyloxy-6-(3-methoxy-3-oxopropyl)benzoate?
The IUPAC name of methyl 2-bromo-4-methoxy-3-methoxycarbonyloxy-6-(3-methoxy-3-oxopropyl)benzoate (CID 71578787) is methyl 2-bromo-4-methoxy-3-methoxycarbonyloxy-6-(3-methoxy-3-oxopropyl)benzoate.
What is the SMILES notation for methyl 2-bromo-4-methoxy-3-methoxycarbonyloxy-6-(3-methoxy-3-oxopropyl)benzoate?
The canonical SMILES for methyl 2-bromo-4-methoxy-3-methoxycarbonyloxy-6-(3-methoxy-3-oxopropyl)benzoate is COC(=O)CCc1cc(OC)c(OC(=O)OC)c(Br)c1C(=O)OC.
What is the InChIKey of methyl 2-bromo-4-methoxy-3-methoxycarbonyloxy-6-(3-methoxy-3-oxopropyl)benzoate?
The InChIKey is MOOMFTGIAAMGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO8/c1-20-9-7-8(5-6-10(17)21-2)11(14(18)22-3)12(16)13(9)24-15(19)23-4/h7H,5-6H2,1-4H3.
What are the key properties of methyl 2-bromo-4-methoxy-3-methoxycarbonyloxy-6-(3-methoxy-3-oxopropyl)benzoate?
methyl 2-bromo-4-methoxy-3-methoxycarbonyloxy-6-(3-methoxy-3-oxopropyl)benzoate has a molecular weight of 405.20 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-methoxy-3-methoxycarbonyloxy-6-(3-methoxy-3-oxopropyl)benzoate is sourced from PubChem (CID 71578787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).