1-O-[(5-bromo-2-methoxyphenyl)methyl] 5-O-(2-methylpropyl) pentanedioate

C17H23BrO5 — CID 91708965

IUPAC1-O-[(5-bromo-2-methoxyphenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
SMILESCOc1ccc(Br)cc1COC(=O)CCCC(=O)OCC(C)C
InChIInChI=1S/C17H23BrO5/c1-12(2)10-22-16(19)5-4-6-17(20)23-11-13-9-14(18)7-8-15(13)21-3/h7-9,12H,4-6,10-11H2,1-3H3
InChIKeyFBTOMIGOVABURO-UHFFFAOYSA-N
MW387.27 g/mol
LogP3.87
Rot. Bonds9

About 1-O-[(5-bromo-2-methoxyphenyl)methyl] 5-O-(2-methylpropyl) pentanedioate

1-O-[(5-bromo-2-methoxyphenyl)methyl] 5-O-(2-methylpropyl) pentanedioate (PubChem CID 91708965) has the molecular formula C17H23BrO5 and a molecular weight of 387.27 g/mol. Its IUPAC name is 1-O-[(5-bromo-2-methoxyphenyl)methyl] 5-O-(2-methylpropyl) pentanedioate.

Molecular Properties

Compound Name1-O-[(5-bromo-2-methoxyphenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
PubChem CID91708965
Molecular FormulaC17H23BrO5
Molecular Weight387.27 g/mol
Exact Mass386.07
IUPAC Name1-O-[(5-bromo-2-methoxyphenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
SMILESCOc1ccc(Br)cc1COC(=O)CCCC(=O)OCC(C)C
InChIInChI=1S/C17H23BrO5/c1-12(2)10-22-16(19)5-4-6-17(20)23-11-13-9-14(18)7-8-15(13)21-3/h7-9,12H,4-6,10-11H2,1-3H3
InChIKeyFBTOMIGOVABURO-UHFFFAOYSA-N
XLogP3.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-octyl pentanedioate
CID 91708974
4-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-decyl butanedioate
CID 91702955
1-O-[(2-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91708623
(5-bromo-2-methoxyphenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8735025
bis[(2,5-dibromophenyl)methyl] hexanedioate
CID 57275972
(5-bromo-2-methoxyphenyl)methyl 2,2,2-trifluoroacetate
CID 91742074
10-O-(4-bromophenyl) 1-O-(2-methylpropyl) decanedioate
CID 91729127
propan-2-yl 2-(5-bromo-2-methoxyphenyl)acetate
CID 82550039
(5-bromo-2-methoxyphenyl)methyl 3,4,5-trimethoxybenzoate
CID 9201420
4-[2-(5-bromo-2-methoxyphenyl)ethyl-propan-2-ylamino]butanamide
CID 21468763
methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate
CID 62012294
2-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-heptyl benzene-1,2-dicarboxylate
CID 91720806

Frequently Asked Questions

What is the IUPAC name of 1-O-[(5-bromo-2-methoxyphenyl)methyl] 5-O-(2-methylpropyl) pentanedioate?
The IUPAC name of 1-O-[(5-bromo-2-methoxyphenyl)methyl] 5-O-(2-methylpropyl) pentanedioate (CID 91708965) is 1-O-[(5-bromo-2-methoxyphenyl)methyl] 5-O-(2-methylpropyl) pentanedioate.
What is the SMILES notation for 1-O-[(5-bromo-2-methoxyphenyl)methyl] 5-O-(2-methylpropyl) pentanedioate?
The canonical SMILES for 1-O-[(5-bromo-2-methoxyphenyl)methyl] 5-O-(2-methylpropyl) pentanedioate is COc1ccc(Br)cc1COC(=O)CCCC(=O)OCC(C)C.
What is the InChIKey of 1-O-[(5-bromo-2-methoxyphenyl)methyl] 5-O-(2-methylpropyl) pentanedioate?
The InChIKey is FBTOMIGOVABURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO5/c1-12(2)10-22-16(19)5-4-6-17(20)23-11-13-9-14(18)7-8-15(13)21-3/h7-9,12H,4-6,10-11H2,1-3H3.
What are the key properties of 1-O-[(5-bromo-2-methoxyphenyl)methyl] 5-O-(2-methylpropyl) pentanedioate?
1-O-[(5-bromo-2-methoxyphenyl)methyl] 5-O-(2-methylpropyl) pentanedioate has a molecular weight of 387.27 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(5-bromo-2-methoxyphenyl)methyl] 5-O-(2-methylpropyl) pentanedioate is sourced from PubChem (CID 91708965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).