(3-nitrophenyl)methyl 4-(4-fluorophenoxy)butanoate

C17H16FNO5 — CID 78844077

IUPAC(3-nitrophenyl)methyl 4-(4-fluorophenoxy)butanoate
SMILESO=C(CCCOc1ccc(F)cc1)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16FNO5/c18-14-6-8-16(9-7-14)23-10-2-5-17(20)24-12-13-3-1-4-15(11-13)19(21)22/h1,3-4,6-9,11H,2,5,10,12H2
InChIKeyQCXKGIXPPICVJC-UHFFFAOYSA-N
MW333.31 g/mol
LogP3.64
Rot. Bonds8

About (3-nitrophenyl)methyl 4-(4-fluorophenoxy)butanoate

(3-nitrophenyl)methyl 4-(4-fluorophenoxy)butanoate (PubChem CID 78844077) has the molecular formula C17H16FNO5 and a molecular weight of 333.31 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 4-(4-fluorophenoxy)butanoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 4-(4-fluorophenoxy)butanoate
PubChem CID78844077
Molecular FormulaC17H16FNO5
Molecular Weight333.31 g/mol
Exact Mass333.10
IUPAC Name(3-nitrophenyl)methyl 4-(4-fluorophenoxy)butanoate
SMILESO=C(CCCOc1ccc(F)cc1)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16FNO5/c18-14-6-8-16(9-7-14)23-10-2-5-17(20)24-12-13-3-1-4-15(11-13)19(21)22/h1,3-4,6-9,11H,2,5,10,12H2
InChIKeyQCXKGIXPPICVJC-UHFFFAOYSA-N
XLogP3.64
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

benzyl 3-(3-nitrophenyl)propanoate
CID 155323351
1-O-(cyclohexylmethyl) 5-O-[(3-nitrophenyl)methyl] pentanedioate
CID 91707913
1-[(3-fluorophenoxy)methyl]-3-nitrobenzene
CID 60628017
benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 146628720
1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 24695698
1-nitro-3-(2-phenoxyethyl)benzene
CID 54538108
5-O-[2-(3-nitrophenyl)ethyl] 1-O-nonyl pentanedioate
CID 91720015
5-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] pentanedioate
CID 91720009
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944
10-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] decanedioate
CID 91720868
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
benzyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate
CID 22093474

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 4-(4-fluorophenoxy)butanoate?
The IUPAC name of (3-nitrophenyl)methyl 4-(4-fluorophenoxy)butanoate (CID 78844077) is (3-nitrophenyl)methyl 4-(4-fluorophenoxy)butanoate.
What is the SMILES notation for (3-nitrophenyl)methyl 4-(4-fluorophenoxy)butanoate?
The canonical SMILES for (3-nitrophenyl)methyl 4-(4-fluorophenoxy)butanoate is O=C(CCCOc1ccc(F)cc1)OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl)methyl 4-(4-fluorophenoxy)butanoate?
The InChIKey is QCXKGIXPPICVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO5/c18-14-6-8-16(9-7-14)23-10-2-5-17(20)24-12-13-3-1-4-15(11-13)19(21)22/h1,3-4,6-9,11H,2,5,10,12H2.
What are the key properties of (3-nitrophenyl)methyl 4-(4-fluorophenoxy)butanoate?
(3-nitrophenyl)methyl 4-(4-fluorophenoxy)butanoate has a molecular weight of 333.31 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 4-(4-fluorophenoxy)butanoate is sourced from PubChem (CID 78844077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).