1-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitrophenoxy)ethanone

C16H13F2NO5 — CID 4812944

IUPAC1-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitrophenoxy)ethanone
SMILESCc1ccc(OC(F)F)c(C(=O)COc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H13F2NO5/c1-10-2-7-15(24-16(17)18)13(8-10)14(20)9-23-12-5-3-11(4-6-12)19(21)22/h2-8,16H,9H2,1H3
InChIKeyRHRWQIULUUUPMU-UHFFFAOYSA-N
MW337.28 g/mol
LogP3.77
Rot. Bonds7

About 1-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitrophenoxy)ethanone

1-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitrophenoxy)ethanone (PubChem CID 4812944) has the molecular formula C16H13F2NO5 and a molecular weight of 337.28 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitrophenoxy)ethanone
PubChem CID4812944
Molecular FormulaC16H13F2NO5
Molecular Weight337.28 g/mol
Exact Mass337.08
IUPAC Name1-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitrophenoxy)ethanone
SMILESCc1ccc(OC(F)F)c(C(=O)COc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H13F2NO5/c1-10-2-7-15(24-16(17)18)13(8-10)14(20)9-23-12-5-3-11(4-6-12)19(21)22/h2-8,16H,9H2,1H3
InChIKeyRHRWQIULUUUPMU-UHFFFAOYSA-N
XLogP3.77
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.28
LogP ≤ 53.77
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

[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 18292783
2-(4-nitrophenoxy)-1-(2,3,4,5-tetramethylphenyl)ethanone
CID 7816781
1-(2,5-dimethylphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 40602594
1-(2,5-dichlorophenyl)-2-(4-nitrophenoxy)ethanone
CID 60625571
N-[(Z)-1-[2-(difluoromethoxy)-5-methylphenyl]ethylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 9315965
1-(2,5-dimethylphenyl)-2-(4-methylphenoxy)ethanone
CID 43413063
1-(2-bromophenyl)-2-(4-nitrophenoxy)ethanone
CID 60625570
2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate
CID 2414866
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone
CID 2632181
(E)-1-[2,4-bis(difluoromethoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 8862372
[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 2-phenoxypyridine-3-carboxylate
CID 16617205
N-(3-methylphenyl)-2-(4-nitrophenoxy)acetamide
CID 877748

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitrophenoxy)ethanone?
The IUPAC name of 1-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitrophenoxy)ethanone (CID 4812944) is 1-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitrophenoxy)ethanone?
The canonical SMILES for 1-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitrophenoxy)ethanone is Cc1ccc(OC(F)F)c(C(=O)COc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitrophenoxy)ethanone?
The InChIKey is RHRWQIULUUUPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO5/c1-10-2-7-15(24-16(17)18)13(8-10)14(20)9-23-12-5-3-11(4-6-12)19(21)22/h2-8,16H,9H2,1H3.
What are the key properties of 1-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitrophenoxy)ethanone?
1-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitrophenoxy)ethanone has a molecular weight of 337.28 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitrophenoxy)ethanone is sourced from PubChem (CID 4812944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).