(3-fluorophenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate

C16H12F3NO6 — CID 46676068

IUPAC(3-fluorophenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCc2cccc(F)c2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C16H12F3NO6/c1-24-13-6-11(12(20(22)23)7-14(13)26-16(18)19)15(21)25-8-9-3-2-4-10(17)5-9/h2-7,16H,8H2,1H3
InChIKeyZZCRLYCAXUXWRR-UHFFFAOYSA-N
MW371.27 g/mol
LogP3.70
Rot. Bonds7

About (3-fluorophenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate

(3-fluorophenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate (PubChem CID 46676068) has the molecular formula C16H12F3NO6 and a molecular weight of 371.27 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
PubChem CID46676068
Molecular FormulaC16H12F3NO6
Molecular Weight371.27 g/mol
Exact Mass371.06
IUPAC Name(3-fluorophenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCc2cccc(F)c2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C16H12F3NO6/c1-24-13-6-11(12(20(22)23)7-14(13)26-16(18)19)15(21)25-8-9-3-2-4-10(17)5-9/h2-7,16H,8H2,1H3
InChIKeyZZCRLYCAXUXWRR-UHFFFAOYSA-N
XLogP3.70
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.27
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(trifluoromethyl)phenyl]methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676106
(5-chloro-2-methoxyphenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676029
2-(2-methylphenoxy)ethyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 37228548
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676097
(3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666714
4-(difluoromethoxy)-N'-[2-(4-fluorophenyl)acetyl]-5-methoxy-2-nitrobenzohydrazide
CID 34569772
(4-bromophenyl)methyl 4,5-dimethoxy-2-nitrobenzoate
CID 2629993
[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 8535836
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46675924
[2-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407102
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676058
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46675901

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
The IUPAC name of (3-fluorophenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate (CID 46676068) is (3-fluorophenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate.
What is the SMILES notation for (3-fluorophenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
The canonical SMILES for (3-fluorophenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate is COc1cc(C(=O)OCc2cccc(F)c2)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of (3-fluorophenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
The InChIKey is ZZCRLYCAXUXWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO6/c1-24-13-6-11(12(20(22)23)7-14(13)26-16(18)19)15(21)25-8-9-3-2-4-10(17)5-9/h2-7,16H,8H2,1H3.
What are the key properties of (3-fluorophenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
(3-fluorophenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate has a molecular weight of 371.27 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate is sourced from PubChem (CID 46676068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).