1-O-[(4-bromo-2,6-difluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate

C18H23BrF2O4 — CID 91733710

IUPAC1-O-[(4-bromo-2,6-difluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
SMILESCCCC(OC(=O)CCC(=O)OCc1c(F)cc(Br)cc1F)C(C)C
InChIInChI=1S/C18H23BrF2O4/c1-4-5-16(11(2)3)25-18(23)7-6-17(22)24-10-13-14(20)8-12(19)9-15(13)21/h8-9,11,16H,4-7,10H2,1-3H3
InChIKeyBZGOJAFVANSYPP-UHFFFAOYSA-N
MW421.28 g/mol
LogP4.92
Rot. Bonds9

About 1-O-[(4-bromo-2,6-difluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate

1-O-[(4-bromo-2,6-difluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate (PubChem CID 91733710) has the molecular formula C18H23BrF2O4 and a molecular weight of 421.28 g/mol. Its IUPAC name is 1-O-[(4-bromo-2,6-difluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate.

Molecular Properties

Compound Name1-O-[(4-bromo-2,6-difluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
PubChem CID91733710
Molecular FormulaC18H23BrF2O4
Molecular Weight421.28 g/mol
Exact Mass420.07
IUPAC Name1-O-[(4-bromo-2,6-difluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
SMILESCCCC(OC(=O)CCC(=O)OCc1c(F)cc(Br)cc1F)C(C)C
InChIInChI=1S/C18H23BrF2O4/c1-4-5-16(11(2)3)25-18(23)7-6-17(22)24-10-13-14(20)8-12(19)9-15(13)21/h8-9,11,16H,4-7,10H2,1-3H3
InChIKeyBZGOJAFVANSYPP-UHFFFAOYSA-N
XLogP4.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-[(2-bromo-5-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
CID 91730110
1-O-[(4-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
CID 91704442
5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-tridecyl pentanedioate
CID 91708997
5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-nonyl pentanedioate
CID 91708993
1-O-[(2,5-dichlorophenyl)methyl] 10-O-(2-methylhexan-3-yl) decanedioate
CID 91729008
1-O-[2-(4-chlorophenyl)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate
CID 91715983
4-O-(2-methylhexan-3-yl) 1-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate
CID 91720942
1-O-[(4-methoxy-3-nitrophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate
CID 91724292
1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 5-O-(2-methylhexan-3-yl) pentanedioate
CID 91741460
4-O-(2-methylpentan-3-yl) 1-O-propyl butanedioate
CID 91702541
5-O-(2-methylhexan-3-yl) 1-O-(1-phenylethyl) pentanedioate
CID 91703850
1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
CID 91701197

Frequently Asked Questions

What is the IUPAC name of 1-O-[(4-bromo-2,6-difluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate?
The IUPAC name of 1-O-[(4-bromo-2,6-difluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate (CID 91733710) is 1-O-[(4-bromo-2,6-difluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate.
What is the SMILES notation for 1-O-[(4-bromo-2,6-difluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate?
The canonical SMILES for 1-O-[(4-bromo-2,6-difluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate is CCCC(OC(=O)CCC(=O)OCc1c(F)cc(Br)cc1F)C(C)C.
What is the InChIKey of 1-O-[(4-bromo-2,6-difluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate?
The InChIKey is BZGOJAFVANSYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrF2O4/c1-4-5-16(11(2)3)25-18(23)7-6-17(22)24-10-13-14(20)8-12(19)9-15(13)21/h8-9,11,16H,4-7,10H2,1-3H3.
What are the key properties of 1-O-[(4-bromo-2,6-difluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate?
1-O-[(4-bromo-2,6-difluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate has a molecular weight of 421.28 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(4-bromo-2,6-difluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate is sourced from PubChem (CID 91733710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).