5-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-undecyl pentanedioate

C23H34FNO6 — CID 91708212

IUPAC5-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-undecyl pentanedioate
SMILESCCCCCCCCCCCOC(=O)CCCC(=O)OCc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C23H34FNO6/c1-2-3-4-5-6-7-8-9-10-16-30-22(26)12-11-13-23(27)31-18-19-17-20(25(28)29)14-15-21(19)24/h14-15,17H,2-13,16,18H2,1H3
InChIKeySDDYSKGYNVKEMC-UHFFFAOYSA-N
MW439.52 g/mol
LogP6.02
Rot. Bonds17

About 5-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-undecyl pentanedioate

5-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-undecyl pentanedioate (PubChem CID 91708212) has the molecular formula C23H34FNO6 and a molecular weight of 439.52 g/mol. Its IUPAC name is 5-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-undecyl pentanedioate.

Molecular Properties

Compound Name5-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-undecyl pentanedioate
PubChem CID91708212
Molecular FormulaC23H34FNO6
Molecular Weight439.52 g/mol
Exact Mass439.24
IUPAC Name5-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-undecyl pentanedioate
SMILESCCCCCCCCCCCOC(=O)CCCC(=O)OCc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C23H34FNO6/c1-2-3-4-5-6-7-8-9-10-16-30-22(26)12-11-13-23(27)31-18-19-17-20(25(28)29)14-15-21(19)24/h14-15,17H,2-13,16,18H2,1H3
InChIKeySDDYSKGYNVKEMC-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

4-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-hexyl butanedioate
CID 91702628
1-O-butyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
CID 91702626
1-O-ethyl 5-O-[(2-fluoro-5-nitrophenyl)methyl] pentanedioate
CID 91718301
1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
CID 91702423
10-O-[(2,5-difluorophenyl)methyl] 1-O-pentyl decanedioate
CID 91713092
7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate
CID 91725565
4-O-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate
CID 91712941
1-O-hexadecyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate
CID 91708125
1-O-nonyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate
CID 91708118
10-O-[(4-fluoro-3-nitrophenyl)methyl] 1-O-hexyl decanedioate
CID 91721353
1-O-heptyl 4-O-[(2-methyl-3,5-dinitrophenyl)methyl] butanedioate
CID 91731851
4-O-[(2,4,5-trifluorophenyl)methyl] 1-O-undecyl butanedioate
CID 91719014

Frequently Asked Questions

What is the IUPAC name of 5-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-undecyl pentanedioate?
The IUPAC name of 5-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-undecyl pentanedioate (CID 91708212) is 5-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-undecyl pentanedioate.
What is the SMILES notation for 5-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-undecyl pentanedioate?
The canonical SMILES for 5-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-undecyl pentanedioate is CCCCCCCCCCCOC(=O)CCCC(=O)OCc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 5-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-undecyl pentanedioate?
The InChIKey is SDDYSKGYNVKEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FNO6/c1-2-3-4-5-6-7-8-9-10-16-30-22(26)12-11-13-23(27)31-18-19-17-20(25(28)29)14-15-21(19)24/h14-15,17H,2-13,16,18H2,1H3.
What are the key properties of 5-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-undecyl pentanedioate?
5-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-undecyl pentanedioate 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 5-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-undecyl pentanedioate is sourced from PubChem (CID 91708212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).