methyl 2-[bis(2-fluorophenyl)methoxy]-5-nitrobenzoate

C21H15F2NO5 — CID 23019146

IUPACmethyl 2-[bis(2-fluorophenyl)methoxy]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1OC(c1ccccc1F)c1ccccc1F
InChIInChI=1S/C21H15F2NO5/c1-28-21(25)16-12-13(24(26)27)10-11-19(16)29-20(14-6-2-4-8-17(14)22)15-7-3-5-9-18(15)23/h2-12,20H,1H3
InChIKeyLWTYFIPURPWHQN-UHFFFAOYSA-N
MW399.35 g/mol
LogP4.83
Rot. Bonds6

About methyl 2-[bis(2-fluorophenyl)methoxy]-5-nitrobenzoate

methyl 2-[bis(2-fluorophenyl)methoxy]-5-nitrobenzoate (PubChem CID 23019146) has the molecular formula C21H15F2NO5 and a molecular weight of 399.35 g/mol. Its IUPAC name is methyl 2-[bis(2-fluorophenyl)methoxy]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[bis(2-fluorophenyl)methoxy]-5-nitrobenzoate
PubChem CID23019146
Molecular FormulaC21H15F2NO5
Molecular Weight399.35 g/mol
Exact Mass399.09
IUPAC Namemethyl 2-[bis(2-fluorophenyl)methoxy]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1OC(c1ccccc1F)c1ccccc1F
InChIInChI=1S/C21H15F2NO5/c1-28-21(25)16-12-13(24(26)27)10-11-19(16)29-20(14-6-2-4-8-17(14)22)15-7-3-5-9-18(15)23/h2-12,20H,1H3
InChIKeyLWTYFIPURPWHQN-UHFFFAOYSA-N
XLogP4.83
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-[1-(2-fluorophenyl)ethyl]-2-methoxy-5-nitroaniline
CID 43717791
methyl 2-[(2-chlorophenyl)methoxy]-5-nitrobenzoate
CID 91681745
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
methyl 2-[(4-chlorophenyl)methoxy]-5-nitrobenzoate
CID 91681746
N-[1-(2-fluorophenyl)ethyl]-2-methoxy-4-nitroaniline
CID 43720078
methyl 2-methoxy-5-(4-nitrophenyl)benzoate
CID 69207939
methyl 2-(diacetyloxymethyl)-5-nitrobenzoate
CID 59655994
methyl 5-nitro-2-(2-phenylpyrimidin-5-yl)oxybenzoate
CID 39009082
methyl 5-(2-fluoro-4-nitrophenoxy)-2-nitrobenzoate
CID 133302543
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
methyl 2-(2-fluoro-5-nitrophenyl)-2-hydroxyacetate
CID 22590188

Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis(2-fluorophenyl)methoxy]-5-nitrobenzoate?
The IUPAC name of methyl 2-[bis(2-fluorophenyl)methoxy]-5-nitrobenzoate (CID 23019146) is methyl 2-[bis(2-fluorophenyl)methoxy]-5-nitrobenzoate.
What is the SMILES notation for methyl 2-[bis(2-fluorophenyl)methoxy]-5-nitrobenzoate?
The canonical SMILES for methyl 2-[bis(2-fluorophenyl)methoxy]-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1OC(c1ccccc1F)c1ccccc1F.
What is the InChIKey of methyl 2-[bis(2-fluorophenyl)methoxy]-5-nitrobenzoate?
The InChIKey is LWTYFIPURPWHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2NO5/c1-28-21(25)16-12-13(24(26)27)10-11-19(16)29-20(14-6-2-4-8-17(14)22)15-7-3-5-9-18(15)23/h2-12,20H,1H3.
What are the key properties of methyl 2-[bis(2-fluorophenyl)methoxy]-5-nitrobenzoate?
methyl 2-[bis(2-fluorophenyl)methoxy]-5-nitrobenzoate has a molecular weight of 399.35 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis(2-fluorophenyl)methoxy]-5-nitrobenzoate is sourced from PubChem (CID 23019146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).