1-methyl-2-nitro-3-[3,3,4,4-tetrafluoro-2-(3-methyl-2-nitrophenoxy)cyclobuten-1-yl]oxybenzene

C18H12F4N2O6 — CID 121234928

IUPAC1-methyl-2-nitro-3-[3,3,4,4-tetrafluoro-2-(3-methyl-2-nitrophenoxy)cyclobuten-1-yl]oxybenzene
SMILESCc1cccc(OC2=C(Oc3cccc(C)c3[N+](=O)[O-])C(F)(F)C2(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C18H12F4N2O6/c1-9-5-3-7-11(13(9)23(25)26)29-15-16(18(21,22)17(15,19)20)30-12-8-4-6-10(2)14(12)24(27)28/h3-8H,1-2H3
InChIKeyAGDAZZMWWUVDRQ-UHFFFAOYSA-N
MW428.29 g/mol
LogP5.07
Rot. Bonds6

About 1-methyl-2-nitro-3-[3,3,4,4-tetrafluoro-2-(3-methyl-2-nitrophenoxy)cyclobuten-1-yl]oxybenzene

1-methyl-2-nitro-3-[3,3,4,4-tetrafluoro-2-(3-methyl-2-nitrophenoxy)cyclobuten-1-yl]oxybenzene (PubChem CID 121234928) has the molecular formula C18H12F4N2O6 and a molecular weight of 428.29 g/mol. Its IUPAC name is 1-methyl-2-nitro-3-[3,3,4,4-tetrafluoro-2-(3-methyl-2-nitrophenoxy)cyclobuten-1-yl]oxybenzene.

Molecular Properties

Compound Name1-methyl-2-nitro-3-[3,3,4,4-tetrafluoro-2-(3-methyl-2-nitrophenoxy)cyclobuten-1-yl]oxybenzene
PubChem CID121234928
Molecular FormulaC18H12F4N2O6
Molecular Weight428.29 g/mol
Exact Mass428.06
IUPAC Name1-methyl-2-nitro-3-[3,3,4,4-tetrafluoro-2-(3-methyl-2-nitrophenoxy)cyclobuten-1-yl]oxybenzene
SMILESCc1cccc(OC2=C(Oc3cccc(C)c3[N+](=O)[O-])C(F)(F)C2(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C18H12F4N2O6/c1-9-5-3-7-11(13(9)23(25)26)29-15-16(18(21,22)17(15,19)20)30-12-8-4-6-10(2)14(12)24(27)28/h3-8H,1-2H3
InChIKeyAGDAZZMWWUVDRQ-UHFFFAOYSA-N
XLogP5.07
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.29
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2-nitro-3-(2-nitrophenoxy)benzene
CID 133391393
2-(3-methyl-2-nitrophenoxy)phenol
CID 114041918
(3-methyl-2-nitrophenyl) ethanesulfonate
CID 117063880
5-fluoro-2-(3-methyl-2-nitrophenoxy)benzaldehyde
CID 61038190
8-methyl-4-(3-methyl-2-nitrophenoxy)quinazoline
CID 133391380
1-methyl-3-(4-methylsulfonyl-2-nitrophenoxy)-2-nitrobenzene
CID 133391416
3-fluoro-5-(3-methyl-2-nitrophenoxy)benzaldehyde
CID 106529559
(3-methyl-2-nitrophenyl) propane-1-sulfonate
CID 117063881
1-[5-fluoro-2-(3-methyl-2-nitrophenoxy)phenyl]ethanol
CID 61038303
2-(3-methyl-2-nitrophenoxy)-4-(trifluoromethyl)-1,3-thiazole
CID 133391398
5-methyl-4-(3-methyl-2-nitrophenoxy)quinazoline
CID 133391332
3-bromo-4-(3-methyl-2-nitrophenoxy)pyridine
CID 113452205

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-nitro-3-[3,3,4,4-tetrafluoro-2-(3-methyl-2-nitrophenoxy)cyclobuten-1-yl]oxybenzene?
The IUPAC name of 1-methyl-2-nitro-3-[3,3,4,4-tetrafluoro-2-(3-methyl-2-nitrophenoxy)cyclobuten-1-yl]oxybenzene (CID 121234928) is 1-methyl-2-nitro-3-[3,3,4,4-tetrafluoro-2-(3-methyl-2-nitrophenoxy)cyclobuten-1-yl]oxybenzene.
What is the SMILES notation for 1-methyl-2-nitro-3-[3,3,4,4-tetrafluoro-2-(3-methyl-2-nitrophenoxy)cyclobuten-1-yl]oxybenzene?
The canonical SMILES for 1-methyl-2-nitro-3-[3,3,4,4-tetrafluoro-2-(3-methyl-2-nitrophenoxy)cyclobuten-1-yl]oxybenzene is Cc1cccc(OC2=C(Oc3cccc(C)c3[N+](=O)[O-])C(F)(F)C2(F)F)c1[N+](=O)[O-].
What is the InChIKey of 1-methyl-2-nitro-3-[3,3,4,4-tetrafluoro-2-(3-methyl-2-nitrophenoxy)cyclobuten-1-yl]oxybenzene?
The InChIKey is AGDAZZMWWUVDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N2O6/c1-9-5-3-7-11(13(9)23(25)26)29-15-16(18(21,22)17(15,19)20)30-12-8-4-6-10(2)14(12)24(27)28/h3-8H,1-2H3.
What are the key properties of 1-methyl-2-nitro-3-[3,3,4,4-tetrafluoro-2-(3-methyl-2-nitrophenoxy)cyclobuten-1-yl]oxybenzene?
1-methyl-2-nitro-3-[3,3,4,4-tetrafluoro-2-(3-methyl-2-nitrophenoxy)cyclobuten-1-yl]oxybenzene has a molecular weight of 428.29 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-nitro-3-[3,3,4,4-tetrafluoro-2-(3-methyl-2-nitrophenoxy)cyclobuten-1-yl]oxybenzene is sourced from PubChem (CID 121234928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).