2,5-dichloro-6-[3,6-dichloro-6-(2-fluorophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]oxy-5-(2-fluorophenyl)-3-nitrocyclohexa-1,3-diene

C24H14Cl4F2N2O5 — CID 150453958

IUPAC2,5-dichloro-6-[3,6-dichloro-6-(2-fluorophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]oxy-5-(2-fluorophenyl)-3-nitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=CC(Cl)(c2ccccc2F)C(OC2C=C(Cl)C([N+](=O)[O-])=CC2(Cl)c2ccccc2F)C=C1Cl
InChIInChI=1S/C24H14Cl4F2N2O5/c25-15-9-21(23(27,11-19(15)31(33)34)13-5-1-3-7-17(13)29)37-22-10-16(26)20(32(35)36)12-24(22,28)14-6-2-4-8-18(14)30/h1-12,21-22H
InChIKeyHOJRIQCYAOVSIE-UHFFFAOYSA-N
MW590.19 g/mol
LogP6.88
Rot. Bonds6

About 2,5-dichloro-6-[3,6-dichloro-6-(2-fluorophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]oxy-5-(2-fluorophenyl)-3-nitrocyclohexa-1,3-diene

2,5-dichloro-6-[3,6-dichloro-6-(2-fluorophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]oxy-5-(2-fluorophenyl)-3-nitrocyclohexa-1,3-diene (PubChem CID 150453958) has the molecular formula C24H14Cl4F2N2O5 and a molecular weight of 590.19 g/mol. Its IUPAC name is 2,5-dichloro-6-[3,6-dichloro-6-(2-fluorophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]oxy-5-(2-fluorophenyl)-3-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name2,5-dichloro-6-[3,6-dichloro-6-(2-fluorophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]oxy-5-(2-fluorophenyl)-3-nitrocyclohexa-1,3-diene
PubChem CID150453958
Molecular FormulaC24H14Cl4F2N2O5
Molecular Weight590.19 g/mol
Exact Mass587.96
IUPAC Name2,5-dichloro-6-[3,6-dichloro-6-(2-fluorophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]oxy-5-(2-fluorophenyl)-3-nitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=CC(Cl)(c2ccccc2F)C(OC2C=C(Cl)C([N+](=O)[O-])=CC2(Cl)c2ccccc2F)C=C1Cl
InChIInChI=1S/C24H14Cl4F2N2O5/c25-15-9-21(23(27,11-19(15)31(33)34)13-5-1-3-7-17(13)29)37-22-10-16(26)20(32(35)36)12-24(22,28)14-6-2-4-8-18(14)30/h1-12,21-22H
InChIKeyHOJRIQCYAOVSIE-UHFFFAOYSA-N
XLogP6.88
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.19
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 88837609

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-6-[3,6-dichloro-6-(2-fluorophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]oxy-5-(2-fluorophenyl)-3-nitrocyclohexa-1,3-diene?
The IUPAC name of 2,5-dichloro-6-[3,6-dichloro-6-(2-fluorophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]oxy-5-(2-fluorophenyl)-3-nitrocyclohexa-1,3-diene (CID 150453958) is 2,5-dichloro-6-[3,6-dichloro-6-(2-fluorophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]oxy-5-(2-fluorophenyl)-3-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 2,5-dichloro-6-[3,6-dichloro-6-(2-fluorophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]oxy-5-(2-fluorophenyl)-3-nitrocyclohexa-1,3-diene?
The canonical SMILES for 2,5-dichloro-6-[3,6-dichloro-6-(2-fluorophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]oxy-5-(2-fluorophenyl)-3-nitrocyclohexa-1,3-diene is O=[N+]([O-])C1=CC(Cl)(c2ccccc2F)C(OC2C=C(Cl)C([N+](=O)[O-])=CC2(Cl)c2ccccc2F)C=C1Cl.
What is the InChIKey of 2,5-dichloro-6-[3,6-dichloro-6-(2-fluorophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]oxy-5-(2-fluorophenyl)-3-nitrocyclohexa-1,3-diene?
The InChIKey is HOJRIQCYAOVSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl4F2N2O5/c25-15-9-21(23(27,11-19(15)31(33)34)13-5-1-3-7-17(13)29)37-22-10-16(26)20(32(35)36)12-24(22,28)14-6-2-4-8-18(14)30/h1-12,21-22H.
What are the key properties of 2,5-dichloro-6-[3,6-dichloro-6-(2-fluorophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]oxy-5-(2-fluorophenyl)-3-nitrocyclohexa-1,3-diene?
2,5-dichloro-6-[3,6-dichloro-6-(2-fluorophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]oxy-5-(2-fluorophenyl)-3-nitrocyclohexa-1,3-diene has a molecular weight of 590.19 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-6-[3,6-dichloro-6-(2-fluorophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]oxy-5-(2-fluorophenyl)-3-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 150453958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).