4-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-hexyl butanedioate

C17H22FNO6 — CID 91702628

IUPAC4-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-hexyl butanedioate
SMILESCCCCCCOC(=O)CCC(=O)OCc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C17H22FNO6/c1-2-3-4-5-10-24-16(20)8-9-17(21)25-12-13-11-14(19(22)23)6-7-15(13)18/h6-7,11H,2-5,8-10,12H2,1H3
InChIKeyOCWAEHORVVIPCD-UHFFFAOYSA-N
MW355.36 g/mol
LogP3.68
Rot. Bonds11

About 4-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-hexyl butanedioate

4-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-hexyl butanedioate (PubChem CID 91702628) has the molecular formula C17H22FNO6 and a molecular weight of 355.36 g/mol. Its IUPAC name is 4-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-hexyl butanedioate.

Molecular Properties

Compound Name4-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-hexyl butanedioate
PubChem CID91702628
Molecular FormulaC17H22FNO6
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Name4-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-hexyl butanedioate
SMILESCCCCCCOC(=O)CCC(=O)OCc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C17H22FNO6/c1-2-3-4-5-10-24-16(20)8-9-17(21)25-12-13-11-14(19(22)23)6-7-15(13)18/h6-7,11H,2-5,8-10,12H2,1H3
InChIKeyOCWAEHORVVIPCD-UHFFFAOYSA-N
XLogP3.68
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.68
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

5-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-undecyl pentanedioate
CID 91708212
1-O-butyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
CID 91702626
1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
CID 91702423
1-O-ethyl 5-O-[(2-fluoro-5-nitrophenyl)methyl] pentanedioate
CID 91718301
4-O-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate
CID 91712941
10-O-[(2,5-difluorophenyl)methyl] 1-O-pentyl decanedioate
CID 91713092
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
1-O-dodecyl 4-O-[(2,4,5-trifluorophenyl)methyl] butanedioate
CID 91719015
7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate
CID 91725565
1-O-butyl 4-O-[(2,5-difluorophenyl)methyl] butanedioate
CID 91702376
10-O-[(4-fluoro-3-nitrophenyl)methyl] 1-O-hexyl decanedioate
CID 91721353

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-hexyl butanedioate?
The IUPAC name of 4-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-hexyl butanedioate (CID 91702628) is 4-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-hexyl butanedioate.
What is the SMILES notation for 4-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-hexyl butanedioate?
The canonical SMILES for 4-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-hexyl butanedioate is CCCCCCOC(=O)CCC(=O)OCc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 4-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-hexyl butanedioate?
The InChIKey is OCWAEHORVVIPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO6/c1-2-3-4-5-10-24-16(20)8-9-17(21)25-12-13-11-14(19(22)23)6-7-15(13)18/h6-7,11H,2-5,8-10,12H2,1H3.
What are the key properties of 4-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-hexyl butanedioate?
4-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-hexyl butanedioate has a molecular weight of 355.36 g/mol, XLogP of 3.68, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-hexyl butanedioate is sourced from PubChem (CID 91702628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).