(4-nitrophenyl)methyl 4-(difluoromethoxy)benzoate

C15H11F2NO5 — CID 84602222

IUPAC(4-nitrophenyl)methyl 4-(difluoromethoxy)benzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H11F2NO5/c16-15(17)23-13-7-3-11(4-8-13)14(19)22-9-10-1-5-12(6-2-10)18(20)21/h1-8,15H,9H2
InChIKeyIGDACHTXGLWEIC-UHFFFAOYSA-N
MW323.25 g/mol
LogP3.55
Rot. Bonds6

About (4-nitrophenyl)methyl 4-(difluoromethoxy)benzoate

(4-nitrophenyl)methyl 4-(difluoromethoxy)benzoate (PubChem CID 84602222) has the molecular formula C15H11F2NO5 and a molecular weight of 323.25 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-(difluoromethoxy)benzoate
PubChem CID84602222
Molecular FormulaC15H11F2NO5
Molecular Weight323.25 g/mol
Exact Mass323.06
IUPAC Name(4-nitrophenyl)methyl 4-(difluoromethoxy)benzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H11F2NO5/c16-15(17)23-13-7-3-11(4-8-13)14(19)22-9-10-1-5-12(6-2-10)18(20)21/h1-8,15H,9H2
InChIKeyIGDACHTXGLWEIC-UHFFFAOYSA-N
XLogP3.55
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.25
LogP ≤ 53.55
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

4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
(4-nitrophenyl)methyl 4-[(4-bromophenoxy)methyl]benzoate
CID 126184969
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
(4-nitrophenyl)methyl naphthalene-2-carboxylate
CID 2507538
N-[4-(difluoromethoxy)phenyl]-2-(4-nitrophenyl)acetamide
CID 9405238
(4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate
CID 50888339
4-[(4-nitrophenyl)methoxy]benzamide
CID 7893395
4-[(4-methoxyphenyl)methoxy]butyl 4-nitrobenzoate
CID 15358066
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569529
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-(difluoromethoxy)benzoate?
The IUPAC name of (4-nitrophenyl)methyl 4-(difluoromethoxy)benzoate (CID 84602222) is (4-nitrophenyl)methyl 4-(difluoromethoxy)benzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-(difluoromethoxy)benzoate?
The canonical SMILES for (4-nitrophenyl)methyl 4-(difluoromethoxy)benzoate is O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(OC(F)F)cc1.
What is the InChIKey of (4-nitrophenyl)methyl 4-(difluoromethoxy)benzoate?
The InChIKey is IGDACHTXGLWEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO5/c16-15(17)23-13-7-3-11(4-8-13)14(19)22-9-10-1-5-12(6-2-10)18(20)21/h1-8,15H,9H2.
What are the key properties of (4-nitrophenyl)methyl 4-(difluoromethoxy)benzoate?
(4-nitrophenyl)methyl 4-(difluoromethoxy)benzoate has a molecular weight of 323.25 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-(difluoromethoxy)benzoate is sourced from PubChem (CID 84602222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).