(2-methoxy-5-nitrophenyl) 3,5-difluorobenzoate

C14H9F2NO5 — CID 8908156

IUPAC(2-methoxy-5-nitrophenyl) 3,5-difluorobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1OC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C14H9F2NO5/c1-21-12-3-2-11(17(19)20)7-13(12)22-14(18)8-4-9(15)6-10(16)5-8/h2-7H,1H3
InChIKeySFTDNXCYAXRBJZ-UHFFFAOYSA-N
MW309.22 g/mol
LogP3.10
Rot. Bonds4

About (2-methoxy-5-nitrophenyl) 3,5-difluorobenzoate

(2-methoxy-5-nitrophenyl) 3,5-difluorobenzoate (PubChem CID 8908156) has the molecular formula C14H9F2NO5 and a molecular weight of 309.22 g/mol. Its IUPAC name is (2-methoxy-5-nitrophenyl) 3,5-difluorobenzoate.

Molecular Properties

Compound Name(2-methoxy-5-nitrophenyl) 3,5-difluorobenzoate
PubChem CID8908156
Molecular FormulaC14H9F2NO5
Molecular Weight309.22 g/mol
Exact Mass309.04
IUPAC Name(2-methoxy-5-nitrophenyl) 3,5-difluorobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1OC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C14H9F2NO5/c1-21-12-3-2-11(17(19)20)7-13(12)22-14(18)8-4-9(15)6-10(16)5-8/h2-7H,1H3
InChIKeySFTDNXCYAXRBJZ-UHFFFAOYSA-N
XLogP3.10
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.22
LogP ≤ 53.10
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4-nitrophenyl) 3,5-difluorobenzoate
CID 8881570
(2-methoxy-5-nitrophenyl) 2-methyl-5-nitrobenzoate
CID 60596786
(2-methoxy-5-nitrophenyl) 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
CID 134046719
2-(2-fluoro-4-nitrophenoxy)-1-methoxy-4-nitrobenzene
CID 154791901
(2-methoxy-5-nitrophenyl) cyclobutanecarboxylate
CID 71904426
(2-methoxy-5-nitrophenyl) 2,2-diphenylacetate
CID 8908474
3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 175233348
1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 8608308
(2-methoxy-5-nitrophenyl) 3-(4-methoxyphenyl)propanoate
CID 8908166
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931860
N-[(4-fluorophenyl)methyl]-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931667

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-nitrophenyl) 3,5-difluorobenzoate?
The IUPAC name of (2-methoxy-5-nitrophenyl) 3,5-difluorobenzoate (CID 8908156) is (2-methoxy-5-nitrophenyl) 3,5-difluorobenzoate.
What is the SMILES notation for (2-methoxy-5-nitrophenyl) 3,5-difluorobenzoate?
The canonical SMILES for (2-methoxy-5-nitrophenyl) 3,5-difluorobenzoate is COc1ccc([N+](=O)[O-])cc1OC(=O)c1cc(F)cc(F)c1.
What is the InChIKey of (2-methoxy-5-nitrophenyl) 3,5-difluorobenzoate?
The InChIKey is SFTDNXCYAXRBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2NO5/c1-21-12-3-2-11(17(19)20)7-13(12)22-14(18)8-4-9(15)6-10(16)5-8/h2-7H,1H3.
What are the key properties of (2-methoxy-5-nitrophenyl) 3,5-difluorobenzoate?
(2-methoxy-5-nitrophenyl) 3,5-difluorobenzoate has a molecular weight of 309.22 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-nitrophenyl) 3,5-difluorobenzoate is sourced from PubChem (CID 8908156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).