3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-1-[3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-2-fluoro-4-nitrophenoxy]-2-fluoro-4-nitrobenzene

C30H22Cl2F4N2O5 — CID 118456152

IUPAC3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-1-[3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-2-fluoro-4-nitrophenoxy]-2-fluoro-4-nitrobenzene
SMILESCC(C)(c1ccc(Cl)cc1F)c1c([N+](=O)[O-])ccc(Oc2ccc([N+](=O)[O-])c(C(C)(C)c3ccc(Cl)cc3F)c2F)c1F
InChIInChI=1S/C30H22Cl2F4N2O5/c1-29(2,17-7-5-15(31)13-19(17)33)25-21(37(39)40)9-11-23(27(25)35)43-24-12-10-22(38(41)42)26(28(24)36)30(3,4)18-8-6-16(32)14-20(18)34/h5-14H,1-4H3
InChIKeyIYBYRKZCHGWMDS-UHFFFAOYSA-N
MW637.41 g/mol
LogP9.81
Rot. Bonds8

About 3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-1-[3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-2-fluoro-4-nitrophenoxy]-2-fluoro-4-nitrobenzene

3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-1-[3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-2-fluoro-4-nitrophenoxy]-2-fluoro-4-nitrobenzene (PubChem CID 118456152) has the molecular formula C30H22Cl2F4N2O5 and a molecular weight of 637.41 g/mol. Its IUPAC name is 3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-1-[3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-2-fluoro-4-nitrophenoxy]-2-fluoro-4-nitrobenzene.

Molecular Properties

Compound Name3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-1-[3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-2-fluoro-4-nitrophenoxy]-2-fluoro-4-nitrobenzene
PubChem CID118456152
Molecular FormulaC30H22Cl2F4N2O5
Molecular Weight637.41 g/mol
Exact Mass636.08
IUPAC Name3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-1-[3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-2-fluoro-4-nitrophenoxy]-2-fluoro-4-nitrobenzene
SMILESCC(C)(c1ccc(Cl)cc1F)c1c([N+](=O)[O-])ccc(Oc2ccc([N+](=O)[O-])c(C(C)(C)c3ccc(Cl)cc3F)c2F)c1F
InChIInChI=1S/C30H22Cl2F4N2O5/c1-29(2,17-7-5-15(31)13-19(17)33)25-21(37(39)40)9-11-23(27(25)35)43-24-12-10-22(38(41)42)26(28(24)36)30(3,4)18-8-6-16(32)14-20(18)34/h5-14H,1-4H3
InChIKeyIYBYRKZCHGWMDS-UHFFFAOYSA-N
XLogP9.81
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.41
LogP ≤ 59.81
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-1-[3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-2-fluoro-4-nitrophenoxy]-2-fluoro-4-nitrobenzene?
The IUPAC name of 3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-1-[3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-2-fluoro-4-nitrophenoxy]-2-fluoro-4-nitrobenzene (CID 118456152) is 3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-1-[3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-2-fluoro-4-nitrophenoxy]-2-fluoro-4-nitrobenzene.
What is the SMILES notation for 3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-1-[3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-2-fluoro-4-nitrophenoxy]-2-fluoro-4-nitrobenzene?
The canonical SMILES for 3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-1-[3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-2-fluoro-4-nitrophenoxy]-2-fluoro-4-nitrobenzene is CC(C)(c1ccc(Cl)cc1F)c1c([N+](=O)[O-])ccc(Oc2ccc([N+](=O)[O-])c(C(C)(C)c3ccc(Cl)cc3F)c2F)c1F.
What is the InChIKey of 3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-1-[3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-2-fluoro-4-nitrophenoxy]-2-fluoro-4-nitrobenzene?
The InChIKey is IYBYRKZCHGWMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl2F4N2O5/c1-29(2,17-7-5-15(31)13-19(17)33)25-21(37(39)40)9-11-23(27(25)35)43-24-12-10-22(38(41)42)26(28(24)36)30(3,4)18-8-6-16(32)14-20(18)34/h5-14H,1-4H3.
What are the key properties of 3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-1-[3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-2-fluoro-4-nitrophenoxy]-2-fluoro-4-nitrobenzene?
3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-1-[3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-2-fluoro-4-nitrophenoxy]-2-fluoro-4-nitrobenzene has a molecular weight of 637.41 g/mol, XLogP of 9.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-1-[3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-2-fluoro-4-nitrophenoxy]-2-fluoro-4-nitrobenzene is sourced from PubChem (CID 118456152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).