4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-propyl butanedioate

C14H15BrF2O4 — CID 91702930

IUPAC4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-propyl butanedioate
SMILESCCCOC(=O)CCC(=O)OCc1c(F)cc(Br)cc1F
InChIInChI=1S/C14H15BrF2O4/c1-2-5-20-13(18)3-4-14(19)21-8-10-11(16)6-9(15)7-12(10)17/h6-7H,2-5,8H2,1H3
InChIKeyZNVLKTGYAPUZAJ-UHFFFAOYSA-N
MW365.17 g/mol
LogP3.50
Rot. Bonds7

About 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-propyl butanedioate

4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-propyl butanedioate (PubChem CID 91702930) has the molecular formula C14H15BrF2O4 and a molecular weight of 365.17 g/mol. Its IUPAC name is 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-propyl butanedioate.

Molecular Properties

Compound Name4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-propyl butanedioate
PubChem CID91702930
Molecular FormulaC14H15BrF2O4
Molecular Weight365.17 g/mol
Exact Mass364.01
IUPAC Name4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-propyl butanedioate
SMILESCCCOC(=O)CCC(=O)OCc1c(F)cc(Br)cc1F
InChIInChI=1S/C14H15BrF2O4/c1-2-5-20-13(18)3-4-14(19)21-8-10-11(16)6-9(15)7-12(10)17/h6-7H,2-5,8H2,1H3
InChIKeyZNVLKTGYAPUZAJ-UHFFFAOYSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.17
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-bromo-2-fluorobenzoate
CID 22031817
Ethyl 4-bromo-3-fluorobenzoate
CID 20536505
2-Bromobenzyl acetate
CID 11310750
Benzenemethanol, 3-bromo-, 1-acetate
CID 12858554
4-Bromo-2-fluoro-1-(methoxymethyl)benzene
CID 21647637
Methyl 4-bromo-2,6-difluorobenzoate
CID 26343953
Tert-butyl 4-bromo-2,6-difluorobenzoate
CID 53432588
Methyl 4-bromo-3,5-difluorobenzoate
CID 86775235
5-Bromo-2-(diethoxymethyl)-1,3-difluorobenzene
CID 58335267
4-Bromo-3-fluorobenzyl acetate
CID 68743748
4-Bromobenzyl acetate
CID 11107126
1-(4-Bromophenyl)ethenyl acetate
CID 102299980

Frequently Asked Questions

What is the IUPAC name of 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-propyl butanedioate?
The IUPAC name of 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-propyl butanedioate (CID 91702930) is 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-propyl butanedioate.
What is the SMILES notation for 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-propyl butanedioate?
The canonical SMILES for 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-propyl butanedioate is CCCOC(=O)CCC(=O)OCc1c(F)cc(Br)cc1F.
What is the InChIKey of 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-propyl butanedioate?
The InChIKey is ZNVLKTGYAPUZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF2O4/c1-2-5-20-13(18)3-4-14(19)21-8-10-11(16)6-9(15)7-12(10)17/h6-7H,2-5,8H2,1H3.
What are the key properties of 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-propyl butanedioate?
4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-propyl butanedioate has a molecular weight of 365.17 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-propyl butanedioate is sourced from PubChem (CID 91702930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).