(4-methoxyphenyl) 4-fluoro-4-nitrononanoate

C16H22FNO5 — CID 102312593

IUPAC(4-methoxyphenyl) 4-fluoro-4-nitrononanoate
SMILESCCCCCC(F)(CCC(=O)Oc1ccc(OC)cc1)[N+](=O)[O-]
InChIInChI=1S/C16H22FNO5/c1-3-4-5-11-16(17,18(20)21)12-10-15(19)23-14-8-6-13(22-2)7-9-14/h6-9H,3-5,10-12H2,1-2H3
InChIKeyUFABPFYJELSTKX-UHFFFAOYSA-N
MW327.35 g/mol
LogP3.90
Rot. Bonds10

About (4-methoxyphenyl) 4-fluoro-4-nitrononanoate

(4-methoxyphenyl) 4-fluoro-4-nitrononanoate (PubChem CID 102312593) has the molecular formula C16H22FNO5 and a molecular weight of 327.35 g/mol. Its IUPAC name is (4-methoxyphenyl) 4-fluoro-4-nitrononanoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 4-fluoro-4-nitrononanoate
PubChem CID102312593
Molecular FormulaC16H22FNO5
Molecular Weight327.35 g/mol
Exact Mass327.15
IUPAC Name(4-methoxyphenyl) 4-fluoro-4-nitrononanoate
SMILESCCCCCC(F)(CCC(=O)Oc1ccc(OC)cc1)[N+](=O)[O-]
InChIInChI=1S/C16H22FNO5/c1-3-4-5-11-16(17,18(20)21)12-10-15(19)23-14-8-6-13(22-2)7-9-14/h6-9H,3-5,10-12H2,1-2H3
InChIKeyUFABPFYJELSTKX-UHFFFAOYSA-N
XLogP3.90
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl) hexacosanoate
CID 10907416
4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate
CID 91712260
bis(4-methoxyphenyl) octanedioate
CID 89115465
6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
CID 91712340
(7-methoxynaphthalen-2-yl) hexanoate
CID 60592520
butyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
CID 91699297
octyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
CID 91712140
hexyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
CID 91712216
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
(4-ethylphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221076
(4-hydroxysulfanyloxyphenyl) nonanoate
CID 166654387

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 4-fluoro-4-nitrononanoate?
The IUPAC name of (4-methoxyphenyl) 4-fluoro-4-nitrononanoate (CID 102312593) is (4-methoxyphenyl) 4-fluoro-4-nitrononanoate.
What is the SMILES notation for (4-methoxyphenyl) 4-fluoro-4-nitrononanoate?
The canonical SMILES for (4-methoxyphenyl) 4-fluoro-4-nitrononanoate is CCCCCC(F)(CCC(=O)Oc1ccc(OC)cc1)[N+](=O)[O-].
What is the InChIKey of (4-methoxyphenyl) 4-fluoro-4-nitrononanoate?
The InChIKey is UFABPFYJELSTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO5/c1-3-4-5-11-16(17,18(20)21)12-10-15(19)23-14-8-6-13(22-2)7-9-14/h6-9H,3-5,10-12H2,1-2H3.
What are the key properties of (4-methoxyphenyl) 4-fluoro-4-nitrononanoate?
(4-methoxyphenyl) 4-fluoro-4-nitrononanoate has a molecular weight of 327.35 g/mol, XLogP of 3.90, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 4-fluoro-4-nitrononanoate is sourced from PubChem (CID 102312593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).