3-(4-fluorophenoxy)propyl 5-ethoxy-4-methoxy-2-nitrobenzoate

C19H20FNO7 — CID 35350746

IUPAC3-(4-fluorophenoxy)propyl 5-ethoxy-4-methoxy-2-nitrobenzoate
SMILESCCOc1cc(C(=O)OCCCOc2ccc(F)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H20FNO7/c1-3-26-18-11-15(16(21(23)24)12-17(18)25-2)19(22)28-10-4-9-27-14-7-5-13(20)6-8-14/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeyMVVAIZANIGHUGA-UHFFFAOYSA-N
MW393.37 g/mol
LogP3.77
Rot. Bonds10

About 3-(4-fluorophenoxy)propyl 5-ethoxy-4-methoxy-2-nitrobenzoate

3-(4-fluorophenoxy)propyl 5-ethoxy-4-methoxy-2-nitrobenzoate (PubChem CID 35350746) has the molecular formula C19H20FNO7 and a molecular weight of 393.37 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)propyl 5-ethoxy-4-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name3-(4-fluorophenoxy)propyl 5-ethoxy-4-methoxy-2-nitrobenzoate
PubChem CID35350746
Molecular FormulaC19H20FNO7
Molecular Weight393.37 g/mol
Exact Mass393.12
IUPAC Name3-(4-fluorophenoxy)propyl 5-ethoxy-4-methoxy-2-nitrobenzoate
SMILESCCOc1cc(C(=O)OCCCOc2ccc(F)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H20FNO7/c1-3-26-18-11-15(16(21(23)24)12-17(18)25-2)19(22)28-10-4-9-27-14-7-5-13(20)6-8-14/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeyMVVAIZANIGHUGA-UHFFFAOYSA-N
XLogP3.77
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666572
2-(3,5-dimethylphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666255
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125131
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124883
(2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666474
[2-(3-fluoroanilino)-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666441
pyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 38123406
[4-(4-cyanophenyl)phenyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 18224920
(2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125094
(2-bromophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666657
methyl 5-[3-[[2-(4-fluorophenyl)acetyl]amino]propoxy]-4-methoxy-2-nitrobenzoate
CID 164580185
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7235698

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenoxy)propyl 5-ethoxy-4-methoxy-2-nitrobenzoate?
The IUPAC name of 3-(4-fluorophenoxy)propyl 5-ethoxy-4-methoxy-2-nitrobenzoate (CID 35350746) is 3-(4-fluorophenoxy)propyl 5-ethoxy-4-methoxy-2-nitrobenzoate.
What is the SMILES notation for 3-(4-fluorophenoxy)propyl 5-ethoxy-4-methoxy-2-nitrobenzoate?
The canonical SMILES for 3-(4-fluorophenoxy)propyl 5-ethoxy-4-methoxy-2-nitrobenzoate is CCOc1cc(C(=O)OCCCOc2ccc(F)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 3-(4-fluorophenoxy)propyl 5-ethoxy-4-methoxy-2-nitrobenzoate?
The InChIKey is MVVAIZANIGHUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO7/c1-3-26-18-11-15(16(21(23)24)12-17(18)25-2)19(22)28-10-4-9-27-14-7-5-13(20)6-8-14/h5-8,11-12H,3-4,9-10H2,1-2H3.
What are the key properties of 3-(4-fluorophenoxy)propyl 5-ethoxy-4-methoxy-2-nitrobenzoate?
3-(4-fluorophenoxy)propyl 5-ethoxy-4-methoxy-2-nitrobenzoate has a molecular weight of 393.37 g/mol, XLogP of 3.77, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenoxy)propyl 5-ethoxy-4-methoxy-2-nitrobenzoate is sourced from PubChem (CID 35350746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).