(5-bromo-2-methoxyphenyl)methyl 3,4,5-trimethoxybenzoate

C18H19BrO6 — CID 9201420

IUPAC(5-bromo-2-methoxyphenyl)methyl 3,4,5-trimethoxybenzoate
SMILESCOc1ccc(Br)cc1COC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H19BrO6/c1-21-14-6-5-13(19)7-12(14)10-25-18(20)11-8-15(22-2)17(24-4)16(9-11)23-3/h5-9H,10H2,1-4H3
InChIKeyUVVAIRHWIFXQAI-UHFFFAOYSA-N
MW411.25 g/mol
LogP3.84
Rot. Bonds7

About (5-bromo-2-methoxyphenyl)methyl 3,4,5-trimethoxybenzoate

(5-bromo-2-methoxyphenyl)methyl 3,4,5-trimethoxybenzoate (PubChem CID 9201420) has the molecular formula C18H19BrO6 and a molecular weight of 411.25 g/mol. Its IUPAC name is (5-bromo-2-methoxyphenyl)methyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(5-bromo-2-methoxyphenyl)methyl 3,4,5-trimethoxybenzoate
PubChem CID9201420
Molecular FormulaC18H19BrO6
Molecular Weight411.25 g/mol
Exact Mass410.04
IUPAC Name(5-bromo-2-methoxyphenyl)methyl 3,4,5-trimethoxybenzoate
SMILESCOc1ccc(Br)cc1COC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H19BrO6/c1-21-14-6-5-13(19)7-12(14)10-25-18(20)11-8-15(22-2)17(24-4)16(9-11)23-3/h5-9H,10H2,1-4H3
InChIKeyUVVAIRHWIFXQAI-UHFFFAOYSA-N
XLogP3.84
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-bromo-2-methoxyphenyl)methyl 4-cyanobenzoate
CID 9201843
(5-bromo-2-methoxyphenyl)methyl 2,2,2-trifluoroacetate
CID 91742074
methyl 4-[(5-bromo-2-methoxyphenyl)methoxy]benzoate
CID 9019523
(5-bromo-2-methoxyphenyl)methyl 2-amino-5-chlorobenzoate
CID 63450456
(7-bromo-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 16513467
ethyl 7-bromo-4-methoxynaphthalene-2-carboxylate
CID 90202516
2-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-heptyl benzene-1,2-dicarboxylate
CID 91720806
(2,3,4,5,6-pentafluorophenyl)methyl 3,4,5-trimethoxybenzoate
CID 8013600
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
1-[4-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]ethanone
CID 102948039
(5-acetyl-2-methoxyphenyl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253721
1-[3-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]ethanone
CID 55399315

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxyphenyl)methyl 3,4,5-trimethoxybenzoate?
The IUPAC name of (5-bromo-2-methoxyphenyl)methyl 3,4,5-trimethoxybenzoate (CID 9201420) is (5-bromo-2-methoxyphenyl)methyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for (5-bromo-2-methoxyphenyl)methyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for (5-bromo-2-methoxyphenyl)methyl 3,4,5-trimethoxybenzoate is COc1ccc(Br)cc1COC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (5-bromo-2-methoxyphenyl)methyl 3,4,5-trimethoxybenzoate?
The InChIKey is UVVAIRHWIFXQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO6/c1-21-14-6-5-13(19)7-12(14)10-25-18(20)11-8-15(22-2)17(24-4)16(9-11)23-3/h5-9H,10H2,1-4H3.
What are the key properties of (5-bromo-2-methoxyphenyl)methyl 3,4,5-trimethoxybenzoate?
(5-bromo-2-methoxyphenyl)methyl 3,4,5-trimethoxybenzoate has a molecular weight of 411.25 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxyphenyl)methyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 9201420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).