10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl decanedioate

C19H26BrFO4 — CID 91734726

IUPAC10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl decanedioate
SMILESCCOC(=O)CCCCCCCCC(=O)OCc1cc(F)ccc1Br
InChIInChI=1S/C19H26BrFO4/c1-2-24-18(22)9-7-5-3-4-6-8-10-19(23)25-14-15-13-16(21)11-12-17(15)20/h11-13H,2-10,14H2,1H3
InChIKeyIAIRGDASPGNSKZ-UHFFFAOYSA-N
MW417.32 g/mol
LogP5.32
Rot. Bonds12

About 10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl decanedioate

10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl decanedioate (PubChem CID 91734726) has the molecular formula C19H26BrFO4 and a molecular weight of 417.32 g/mol. Its IUPAC name is 10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl decanedioate.

Molecular Properties

Compound Name10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl decanedioate
PubChem CID91734726
Molecular FormulaC19H26BrFO4
Molecular Weight417.32 g/mol
Exact Mass416.10
IUPAC Name10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl decanedioate
SMILESCCOC(=O)CCCCCCCCC(=O)OCc1cc(F)ccc1Br
InChIInChI=1S/C19H26BrFO4/c1-2-24-18(22)9-7-5-3-4-6-8-10-19(23)25-14-15-13-16(21)11-12-17(15)20/h11-13H,2-10,14H2,1H3
InChIKeyIAIRGDASPGNSKZ-UHFFFAOYSA-N
XLogP5.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.32
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis[(2,5-dibromophenyl)methyl] hexanedioate
CID 57275972
(2-bromo-5-fluorophenyl)methyl carbamate
CID 150503608
1-O-[(2-bromo-5-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
CID 91730110
10-O-[(2,5-difluorophenyl)methyl] 1-O-pentyl decanedioate
CID 91713092
(4-fluoro-2-heptanoyloxyphenyl)methyl heptanoate
CID 172679665
(2-bromo-5-fluorophenyl)methyl 2,2,2-trifluoroacetate
CID 91735693
4-O-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate
CID 91712941
ethyl 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetate
CID 78942093
2-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate
CID 91720603
(5-fluoro-2-methoxyphenyl)methyl 3-aminopropanoate
CID 94260078
ethyl 2-[(2-bromo-5-fluorobenzoyl)amino]acetate
CID 47257275
1-O-butyl 4-O-[(2,5-difluorophenyl)methyl] butanedioate
CID 91702376

Frequently Asked Questions

What is the IUPAC name of 10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl decanedioate?
The IUPAC name of 10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl decanedioate (CID 91734726) is 10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl decanedioate.
What is the SMILES notation for 10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl decanedioate?
The canonical SMILES for 10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl decanedioate is CCOC(=O)CCCCCCCCC(=O)OCc1cc(F)ccc1Br.
What is the InChIKey of 10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl decanedioate?
The InChIKey is IAIRGDASPGNSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrFO4/c1-2-24-18(22)9-7-5-3-4-6-8-10-19(23)25-14-15-13-16(21)11-12-17(15)20/h11-13H,2-10,14H2,1H3.
What are the key properties of 10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl decanedioate?
10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl decanedioate has a molecular weight of 417.32 g/mol, XLogP of 5.32, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl decanedioate is sourced from PubChem (CID 91734726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).