methyl 5-(4-bromobenzoyl)oxy-2-(2,6-dihydroxy-4-methylbenzoyl)-3-methoxybenzoate

C24H19BrO8 — CID 10673393

IUPACmethyl 5-(4-bromobenzoyl)oxy-2-(2,6-dihydroxy-4-methylbenzoyl)-3-methoxybenzoate
SMILESCOC(=O)c1cc(OC(=O)c2ccc(Br)cc2)cc(OC)c1C(=O)c1c(O)cc(C)cc1O
InChIInChI=1S/C24H19BrO8/c1-12-8-17(26)21(18(27)9-12)22(28)20-16(24(30)32-3)10-15(11-19(20)31-2)33-23(29)13-4-6-14(25)7-5-13/h4-11,26-27H,1-3H3
InChIKeyIBIQPBHACMLZDQ-UHFFFAOYSA-N
MW515.31 g/mol
LogP4.41
Rot. Bonds6

About methyl 5-(4-bromobenzoyl)oxy-2-(2,6-dihydroxy-4-methylbenzoyl)-3-methoxybenzoate

methyl 5-(4-bromobenzoyl)oxy-2-(2,6-dihydroxy-4-methylbenzoyl)-3-methoxybenzoate (PubChem CID 10673393) has the molecular formula C24H19BrO8 and a molecular weight of 515.31 g/mol. Its IUPAC name is methyl 5-(4-bromobenzoyl)oxy-2-(2,6-dihydroxy-4-methylbenzoyl)-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-(4-bromobenzoyl)oxy-2-(2,6-dihydroxy-4-methylbenzoyl)-3-methoxybenzoate
PubChem CID10673393
Molecular FormulaC24H19BrO8
Molecular Weight515.31 g/mol
Exact Mass514.03
IUPAC Namemethyl 5-(4-bromobenzoyl)oxy-2-(2,6-dihydroxy-4-methylbenzoyl)-3-methoxybenzoate
SMILESCOC(=O)c1cc(OC(=O)c2ccc(Br)cc2)cc(OC)c1C(=O)c1c(O)cc(C)cc1O
InChIInChI=1S/C24H19BrO8/c1-12-8-17(26)21(18(27)9-12)22(28)20-16(24(30)32-3)10-15(11-19(20)31-2)33-23(29)13-4-6-14(25)7-5-13/h4-11,26-27H,1-3H3
InChIKeyIBIQPBHACMLZDQ-UHFFFAOYSA-N
XLogP4.41
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.31
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate
CID 100640923
methyl 2-(2,6-dimethoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate
CID 156581974
methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3,4-dimethoxybenzoate
CID 139683769
propan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate
CID 139683765
methyl 2-(2-cyano-6-methoxybenzoyl)-3,5-dimethoxybenzoate
CID 10760652
methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-propoxybenzoate
CID 139683762
(4-bromophenyl) 2,4-dimethoxybenzoate
CID 47098117
[3-methoxy-4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 118547379
methyl 2-bromo-3-hydroxy-5-methylbenzoate
CID 86112744
methyl 2-[4-hydroxy-2-oxo-6-[(E)-prop-1-enyl]pyran-3-carbonyl]-3,5-dimethoxybenzoate
CID 136843847
methyl 2-(4-hydroxy-2-oxo-6-prop-1-enylpyran-3-carbonyl)-3,5-dimethoxybenzoate
CID 163169474
(4-bromophenyl) 3-iodo-4-methoxybenzoate
CID 23010921

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-bromobenzoyl)oxy-2-(2,6-dihydroxy-4-methylbenzoyl)-3-methoxybenzoate?
The IUPAC name of methyl 5-(4-bromobenzoyl)oxy-2-(2,6-dihydroxy-4-methylbenzoyl)-3-methoxybenzoate (CID 10673393) is methyl 5-(4-bromobenzoyl)oxy-2-(2,6-dihydroxy-4-methylbenzoyl)-3-methoxybenzoate.
What is the SMILES notation for methyl 5-(4-bromobenzoyl)oxy-2-(2,6-dihydroxy-4-methylbenzoyl)-3-methoxybenzoate?
The canonical SMILES for methyl 5-(4-bromobenzoyl)oxy-2-(2,6-dihydroxy-4-methylbenzoyl)-3-methoxybenzoate is COC(=O)c1cc(OC(=O)c2ccc(Br)cc2)cc(OC)c1C(=O)c1c(O)cc(C)cc1O.
What is the InChIKey of methyl 5-(4-bromobenzoyl)oxy-2-(2,6-dihydroxy-4-methylbenzoyl)-3-methoxybenzoate?
The InChIKey is IBIQPBHACMLZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrO8/c1-12-8-17(26)21(18(27)9-12)22(28)20-16(24(30)32-3)10-15(11-19(20)31-2)33-23(29)13-4-6-14(25)7-5-13/h4-11,26-27H,1-3H3.
What are the key properties of methyl 5-(4-bromobenzoyl)oxy-2-(2,6-dihydroxy-4-methylbenzoyl)-3-methoxybenzoate?
methyl 5-(4-bromobenzoyl)oxy-2-(2,6-dihydroxy-4-methylbenzoyl)-3-methoxybenzoate has a molecular weight of 515.31 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-bromobenzoyl)oxy-2-(2,6-dihydroxy-4-methylbenzoyl)-3-methoxybenzoate is sourced from PubChem (CID 10673393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).