1-O-[(2-bromo-5-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate

C18H24BrFO4 — CID 91730110

IUPAC1-O-[(2-bromo-5-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
SMILESCCCC(OC(=O)CCC(=O)OCc1cc(F)ccc1Br)C(C)C
InChIInChI=1S/C18H24BrFO4/c1-4-5-16(12(2)3)24-18(22)9-8-17(21)23-11-13-10-14(20)6-7-15(13)19/h6-7,10,12,16H,4-5,8-9,11H2,1-3H3
InChIKeyFJWSWSYYXHIHQB-UHFFFAOYSA-N
MW403.29 g/mol
LogP4.78
Rot. Bonds9

About 1-O-[(2-bromo-5-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate

1-O-[(2-bromo-5-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate (PubChem CID 91730110) has the molecular formula C18H24BrFO4 and a molecular weight of 403.29 g/mol. Its IUPAC name is 1-O-[(2-bromo-5-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate.

Molecular Properties

Compound Name1-O-[(2-bromo-5-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
PubChem CID91730110
Molecular FormulaC18H24BrFO4
Molecular Weight403.29 g/mol
Exact Mass402.08
IUPAC Name1-O-[(2-bromo-5-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
SMILESCCCC(OC(=O)CCC(=O)OCc1cc(F)ccc1Br)C(C)C
InChIInChI=1S/C18H24BrFO4/c1-4-5-16(12(2)3)24-18(22)9-8-17(21)23-11-13-10-14(20)6-7-15(13)19/h6-7,10,12,16H,4-5,8-9,11H2,1-3H3
InChIKeyFJWSWSYYXHIHQB-UHFFFAOYSA-N
XLogP4.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-[(4-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
CID 91704442
1-O-[(4-bromo-2,6-difluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
CID 91733710
10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl decanedioate
CID 91734726
1-O-[(2,5-dichlorophenyl)methyl] 10-O-(2-methylhexan-3-yl) decanedioate
CID 91729008
(2-bromo-5-fluorophenyl)methyl carbamate
CID 150503608
4-O-(2-methylhexan-3-yl) 1-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate
CID 91720942
(2S)-2-[(2-bromo-5-fluorophenyl)methoxy]propanoic acid
CID 104875993
1-O-butyl 4-O-[(2,5-difluorophenyl)methyl] butanedioate
CID 91702376
(2-bromo-5-fluorophenyl)methyl 2,2,2-trifluoroacetate
CID 91735693
1-(2-bromo-5-fluorophenyl)-3-ethoxy-4-methylpentan-2-one
CID 116708626
4-O-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate
CID 91712941
2-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate
CID 91720603

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2-bromo-5-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate?
The IUPAC name of 1-O-[(2-bromo-5-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate (CID 91730110) is 1-O-[(2-bromo-5-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate.
What is the SMILES notation for 1-O-[(2-bromo-5-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate?
The canonical SMILES for 1-O-[(2-bromo-5-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate is CCCC(OC(=O)CCC(=O)OCc1cc(F)ccc1Br)C(C)C.
What is the InChIKey of 1-O-[(2-bromo-5-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate?
The InChIKey is FJWSWSYYXHIHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrFO4/c1-4-5-16(12(2)3)24-18(22)9-8-17(21)23-11-13-10-14(20)6-7-15(13)19/h6-7,10,12,16H,4-5,8-9,11H2,1-3H3.
What are the key properties of 1-O-[(2-bromo-5-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate?
1-O-[(2-bromo-5-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate has a molecular weight of 403.29 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2-bromo-5-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate is sourced from PubChem (CID 91730110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).