10-O-[(4-fluoro-3-nitrophenyl)methyl] 1-O-hexyl decanedioate

C23H34FNO6 — CID 91721353

IUPAC10-O-[(4-fluoro-3-nitrophenyl)methyl] 1-O-hexyl decanedioate
SMILESCCCCCCOC(=O)CCCCCCCCC(=O)OCc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C23H34FNO6/c1-2-3-4-11-16-30-22(26)12-9-7-5-6-8-10-13-23(27)31-18-19-14-15-20(24)21(17-19)25(28)29/h14-15,17H,2-13,16,18H2,1H3
InChIKeyMPQLCUUHOIGAKZ-UHFFFAOYSA-N
MW439.52 g/mol
LogP6.02
Rot. Bonds17

About 10-O-[(4-fluoro-3-nitrophenyl)methyl] 1-O-hexyl decanedioate

10-O-[(4-fluoro-3-nitrophenyl)methyl] 1-O-hexyl decanedioate (PubChem CID 91721353) has the molecular formula C23H34FNO6 and a molecular weight of 439.52 g/mol. Its IUPAC name is 10-O-[(4-fluoro-3-nitrophenyl)methyl] 1-O-hexyl decanedioate.

Molecular Properties

Compound Name10-O-[(4-fluoro-3-nitrophenyl)methyl] 1-O-hexyl decanedioate
PubChem CID91721353
Molecular FormulaC23H34FNO6
Molecular Weight439.52 g/mol
Exact Mass439.24
IUPAC Name10-O-[(4-fluoro-3-nitrophenyl)methyl] 1-O-hexyl decanedioate
SMILESCCCCCCOC(=O)CCCCCCCCC(=O)OCc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C23H34FNO6/c1-2-3-4-11-16-30-22(26)12-9-7-5-6-8-10-13-23(27)31-18-19-14-15-20(24)21(17-19)25(28)29/h14-15,17H,2-13,16,18H2,1H3
InChIKeyMPQLCUUHOIGAKZ-UHFFFAOYSA-N
XLogP6.02
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-heptyl 4-O-[(4-methoxy-3-nitrophenyl)methyl] butanedioate
CID 91702725
7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate
CID 91725565
10-O-[(4-chloro-3-nitrophenyl)methyl] 1-O-propyl decanedioate
CID 91725339
5-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-undecyl pentanedioate
CID 91708212
4-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-hexyl butanedioate
CID 91702628
(4-nitrophenyl)methyl hexadecanoate
CID 14440564
1-O-hexyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate
CID 91719069
10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate
CID 91703763
10-O-[(2,5-difluorophenyl)methyl] 1-O-pentyl decanedioate
CID 91713092
5-O-[(3-fluorophenyl)methyl] 1-O-undecyl pentanedioate
CID 91707222
1-O-nonyl 10-O-[(2,3,6-trifluorophenyl)methyl] decanedioate
CID 91719171
1-O-pentyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate
CID 91719068

Frequently Asked Questions

What is the IUPAC name of 10-O-[(4-fluoro-3-nitrophenyl)methyl] 1-O-hexyl decanedioate?
The IUPAC name of 10-O-[(4-fluoro-3-nitrophenyl)methyl] 1-O-hexyl decanedioate (CID 91721353) is 10-O-[(4-fluoro-3-nitrophenyl)methyl] 1-O-hexyl decanedioate.
What is the SMILES notation for 10-O-[(4-fluoro-3-nitrophenyl)methyl] 1-O-hexyl decanedioate?
The canonical SMILES for 10-O-[(4-fluoro-3-nitrophenyl)methyl] 1-O-hexyl decanedioate is CCCCCCOC(=O)CCCCCCCCC(=O)OCc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 10-O-[(4-fluoro-3-nitrophenyl)methyl] 1-O-hexyl decanedioate?
The InChIKey is MPQLCUUHOIGAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FNO6/c1-2-3-4-11-16-30-22(26)12-9-7-5-6-8-10-13-23(27)31-18-19-14-15-20(24)21(17-19)25(28)29/h14-15,17H,2-13,16,18H2,1H3.
What are the key properties of 10-O-[(4-fluoro-3-nitrophenyl)methyl] 1-O-hexyl decanedioate?
10-O-[(4-fluoro-3-nitrophenyl)methyl] 1-O-hexyl decanedioate has a molecular weight of 439.52 g/mol, XLogP of 6.02, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-[(4-fluoro-3-nitrophenyl)methyl] 1-O-hexyl decanedioate is sourced from PubChem (CID 91721353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).