1-[3-[2-fluoro-6-methoxy-3-(4-nitrophenoxy)phenyl]phenyl]ethanone

C21H16FNO5 — CID 69003311

IUPAC1-[3-[2-fluoro-6-methoxy-3-(4-nitrophenoxy)phenyl]phenyl]ethanone
SMILESCOc1ccc(Oc2ccc([N+](=O)[O-])cc2)c(F)c1-c1cccc(C(C)=O)c1
InChIInChI=1S/C21H16FNO5/c1-13(24)14-4-3-5-15(12-14)20-18(27-2)10-11-19(21(20)22)28-17-8-6-16(7-9-17)23(25)26/h3-12H,1-2H3
InChIKeyMRPFAVSXZLYTKT-UHFFFAOYSA-N
MW381.36 g/mol
LogP5.40
Rot. Bonds6

About 1-[3-[2-fluoro-6-methoxy-3-(4-nitrophenoxy)phenyl]phenyl]ethanone

1-[3-[2-fluoro-6-methoxy-3-(4-nitrophenoxy)phenyl]phenyl]ethanone (PubChem CID 69003311) has the molecular formula C21H16FNO5 and a molecular weight of 381.36 g/mol. Its IUPAC name is 1-[3-[2-fluoro-6-methoxy-3-(4-nitrophenoxy)phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-fluoro-6-methoxy-3-(4-nitrophenoxy)phenyl]phenyl]ethanone
PubChem CID69003311
Molecular FormulaC21H16FNO5
Molecular Weight381.36 g/mol
Exact Mass381.10
IUPAC Name1-[3-[2-fluoro-6-methoxy-3-(4-nitrophenoxy)phenyl]phenyl]ethanone
SMILESCOc1ccc(Oc2ccc([N+](=O)[O-])cc2)c(F)c1-c1cccc(C(C)=O)c1
InChIInChI=1S/C21H16FNO5/c1-13(24)14-4-3-5-15(12-14)20-18(27-2)10-11-19(21(20)22)28-17-8-6-16(7-9-17)23(25)26/h3-12H,1-2H3
InChIKeyMRPFAVSXZLYTKT-UHFFFAOYSA-N
XLogP5.40
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.36
LogP ≤ 55.40
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

1-[3-(2-fluoro-4-nitrophenoxy)phenyl]ethanone
CID 47184501
N-[4-methoxy-3-(4-nitrophenoxy)phenyl]acetamide
CID 58929108
3-methoxy-4-(4-nitrophenoxy)benzoic acid
CID 61395589
1-[2-fluoro-6-(4-nitrophenoxy)phenyl]ethanone
CID 60678624
1-[3-fluoro-4-(3-nitrophenoxy)phenyl]ethanone
CID 61030514
1,4-dimethoxy-2-(4-nitrophenoxy)benzene
CID 58929090
1-[3-(2,5-dimethoxyphenyl)phenyl]ethanone
CID 21460495
1-[3-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 79168562
[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]-deuterio-(4-nitrophenyl)methanol
CID 58020249
4-(3-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
CID 4606659
(4-acetyl-2-methoxyphenyl) 3-nitrobenzoate
CID 8868662
1-[2-(4-nitrophenoxy)phenyl]ethanone
CID 7040232

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-fluoro-6-methoxy-3-(4-nitrophenoxy)phenyl]phenyl]ethanone?
The IUPAC name of 1-[3-[2-fluoro-6-methoxy-3-(4-nitrophenoxy)phenyl]phenyl]ethanone (CID 69003311) is 1-[3-[2-fluoro-6-methoxy-3-(4-nitrophenoxy)phenyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-fluoro-6-methoxy-3-(4-nitrophenoxy)phenyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[2-fluoro-6-methoxy-3-(4-nitrophenoxy)phenyl]phenyl]ethanone is COc1ccc(Oc2ccc([N+](=O)[O-])cc2)c(F)c1-c1cccc(C(C)=O)c1.
What is the InChIKey of 1-[3-[2-fluoro-6-methoxy-3-(4-nitrophenoxy)phenyl]phenyl]ethanone?
The InChIKey is MRPFAVSXZLYTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO5/c1-13(24)14-4-3-5-15(12-14)20-18(27-2)10-11-19(21(20)22)28-17-8-6-16(7-9-17)23(25)26/h3-12H,1-2H3.
What are the key properties of 1-[3-[2-fluoro-6-methoxy-3-(4-nitrophenoxy)phenyl]phenyl]ethanone?
1-[3-[2-fluoro-6-methoxy-3-(4-nitrophenoxy)phenyl]phenyl]ethanone has a molecular weight of 381.36 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-fluoro-6-methoxy-3-(4-nitrophenoxy)phenyl]phenyl]ethanone is sourced from PubChem (CID 69003311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).