1-(3-ethoxy-4-nitrophenoxy)-4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylbenzene

C22H23F6NO6 — CID 86639438

IUPAC1-(3-ethoxy-4-nitrophenoxy)-4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylbenzene
SMILESCCCc1cc(C(OCOC)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc([N+](=O)[O-])c(OCC)c1
InChIInChI=1S/C22H23F6NO6/c1-4-6-14-11-15(20(21(23,24)25,22(26,27)28)34-13-32-3)7-10-18(14)35-16-8-9-17(29(30)31)19(12-16)33-5-2/h7-12H,4-6,13H2,1-3H3
InChIKeyZFMRJYLYLRZZKC-UHFFFAOYSA-N
MW511.42 g/mol
LogP6.68
Rot. Bonds11

About 1-(3-ethoxy-4-nitrophenoxy)-4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylbenzene

1-(3-ethoxy-4-nitrophenoxy)-4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylbenzene (PubChem CID 86639438) has the molecular formula C22H23F6NO6 and a molecular weight of 511.42 g/mol. Its IUPAC name is 1-(3-ethoxy-4-nitrophenoxy)-4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylbenzene.

Molecular Properties

Compound Name1-(3-ethoxy-4-nitrophenoxy)-4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylbenzene
PubChem CID86639438
Molecular FormulaC22H23F6NO6
Molecular Weight511.42 g/mol
Exact Mass511.14
IUPAC Name1-(3-ethoxy-4-nitrophenoxy)-4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylbenzene
SMILESCCCc1cc(C(OCOC)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc([N+](=O)[O-])c(OCC)c1
InChIInChI=1S/C22H23F6NO6/c1-4-6-14-11-15(20(21(23,24)25,22(26,27)28)34-13-32-3)7-10-18(14)35-16-8-9-17(29(30)31)19(12-16)33-5-2/h7-12H,4-6,13H2,1-3H3
InChIKeyZFMRJYLYLRZZKC-UHFFFAOYSA-N
XLogP6.68
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.42
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 1-(3-ethoxy-4-nitrophenoxy)-4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylbenzene?
The IUPAC name of 1-(3-ethoxy-4-nitrophenoxy)-4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylbenzene (CID 86639438) is 1-(3-ethoxy-4-nitrophenoxy)-4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylbenzene.
What is the SMILES notation for 1-(3-ethoxy-4-nitrophenoxy)-4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylbenzene?
The canonical SMILES for 1-(3-ethoxy-4-nitrophenoxy)-4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylbenzene is CCCc1cc(C(OCOC)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc([N+](=O)[O-])c(OCC)c1.
What is the InChIKey of 1-(3-ethoxy-4-nitrophenoxy)-4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylbenzene?
The InChIKey is ZFMRJYLYLRZZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6NO6/c1-4-6-14-11-15(20(21(23,24)25,22(26,27)28)34-13-32-3)7-10-18(14)35-16-8-9-17(29(30)31)19(12-16)33-5-2/h7-12H,4-6,13H2,1-3H3.
What are the key properties of 1-(3-ethoxy-4-nitrophenoxy)-4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylbenzene?
1-(3-ethoxy-4-nitrophenoxy)-4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylbenzene has a molecular weight of 511.42 g/mol, XLogP of 6.68, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-nitrophenoxy)-4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylbenzene is sourced from PubChem (CID 86639438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).