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

C15H18FNO6 — CID 91702626

IUPAC1-O-butyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
SMILESCCCCOC(=O)CCC(=O)OCc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C15H18FNO6/c1-2-3-8-22-14(18)6-7-15(19)23-10-11-9-12(17(20)21)4-5-13(11)16/h4-5,9H,2-3,6-8,10H2,1H3
InChIKeyPWACKBJUKXHVEX-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.90
Rot. Bonds9

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

1-O-butyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate (PubChem CID 91702626) has the molecular formula C15H18FNO6 and a molecular weight of 327.31 g/mol. Its IUPAC name is 1-O-butyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
PubChem CID91702626
Molecular FormulaC15H18FNO6
Molecular Weight327.31 g/mol
Exact Mass327.11
IUPAC Name1-O-butyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
SMILESCCCCOC(=O)CCC(=O)OCc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C15H18FNO6/c1-2-3-8-22-14(18)6-7-15(19)23-10-11-9-12(17(20)21)4-5-13(11)16/h4-5,9H,2-3,6-8,10H2,1H3
InChIKeyPWACKBJUKXHVEX-UHFFFAOYSA-N
XLogP2.90
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.90
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
5-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-undecyl pentanedioate
CID 91708212
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
1-O-butyl 4-O-[(2,5-difluorophenyl)methyl] butanedioate
CID 91702376
4-O-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate
CID 91712941
1-O-heptyl 4-O-[(2-methyl-3,5-dinitrophenyl)methyl] butanedioate
CID 91731851
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-[(2,4,5-trifluorophenyl)methyl] 1-O-undecyl butanedioate
CID 91719014
1-O-dodecyl 4-O-[(2,4,5-trifluorophenyl)methyl] butanedioate
CID 91719015
10-O-[(4-fluoro-3-nitrophenyl)methyl] 1-O-hexyl decanedioate
CID 91721353

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate?
The IUPAC name of 1-O-butyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate (CID 91702626) is 1-O-butyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate.
What is the SMILES notation for 1-O-butyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate?
The canonical SMILES for 1-O-butyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate is CCCCOC(=O)CCC(=O)OCc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 1-O-butyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate?
The InChIKey is PWACKBJUKXHVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO6/c1-2-3-8-22-14(18)6-7-15(19)23-10-11-9-12(17(20)21)4-5-13(11)16/h4-5,9H,2-3,6-8,10H2,1H3.
What are the key properties of 1-O-butyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate?
1-O-butyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate has a molecular weight of 327.31 g/mol, XLogP of 2.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate is sourced from PubChem (CID 91702626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).