1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[5-[4-(2,2,2-trifluoro-1-nitrosoethyl)phenoxy]pentoxy]benzene

C22H20Cl4F3NO4 — CID 57238915

IUPAC1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[5-[4-(2,2,2-trifluoro-1-nitrosoethyl)phenoxy]pentoxy]benzene
SMILESO=NC(c1ccc(OCCCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C22H20Cl4F3NO4/c23-17-12-16(33-11-8-19(25)26)13-18(24)20(17)34-10-3-1-2-9-32-15-6-4-14(5-7-15)21(30-31)22(27,28)29/h4-8,12-13,21H,1-3,9-11H2
InChIKeyINRVUGGZKACDDK-UHFFFAOYSA-N
MW561.21 g/mol
LogP8.69
Rot. Bonds13

About 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[5-[4-(2,2,2-trifluoro-1-nitrosoethyl)phenoxy]pentoxy]benzene

1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[5-[4-(2,2,2-trifluoro-1-nitrosoethyl)phenoxy]pentoxy]benzene (PubChem CID 57238915) has the molecular formula C22H20Cl4F3NO4 and a molecular weight of 561.21 g/mol. Its IUPAC name is 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[5-[4-(2,2,2-trifluoro-1-nitrosoethyl)phenoxy]pentoxy]benzene.

Molecular Properties

Compound Name1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[5-[4-(2,2,2-trifluoro-1-nitrosoethyl)phenoxy]pentoxy]benzene
PubChem CID57238915
Molecular FormulaC22H20Cl4F3NO4
Molecular Weight561.21 g/mol
Exact Mass559.01
IUPAC Name1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[5-[4-(2,2,2-trifluoro-1-nitrosoethyl)phenoxy]pentoxy]benzene
SMILESO=NC(c1ccc(OCCCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C22H20Cl4F3NO4/c23-17-12-16(33-11-8-19(25)26)13-18(24)20(17)34-10-3-1-2-9-32-15-6-4-14(5-7-15)21(30-31)22(27,28)29/h4-8,12-13,21H,1-3,9-11H2
InChIKeyINRVUGGZKACDDK-UHFFFAOYSA-N
XLogP8.69
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.21
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[5-[4-(2,2,2-trifluoro-1-nitrosoethyl)phenoxy]pentoxy]benzene?
The IUPAC name of 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[5-[4-(2,2,2-trifluoro-1-nitrosoethyl)phenoxy]pentoxy]benzene (CID 57238915) is 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[5-[4-(2,2,2-trifluoro-1-nitrosoethyl)phenoxy]pentoxy]benzene.
What is the SMILES notation for 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[5-[4-(2,2,2-trifluoro-1-nitrosoethyl)phenoxy]pentoxy]benzene?
The canonical SMILES for 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[5-[4-(2,2,2-trifluoro-1-nitrosoethyl)phenoxy]pentoxy]benzene is O=NC(c1ccc(OCCCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1)C(F)(F)F.
What is the InChIKey of 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[5-[4-(2,2,2-trifluoro-1-nitrosoethyl)phenoxy]pentoxy]benzene?
The InChIKey is INRVUGGZKACDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl4F3NO4/c23-17-12-16(33-11-8-19(25)26)13-18(24)20(17)34-10-3-1-2-9-32-15-6-4-14(5-7-15)21(30-31)22(27,28)29/h4-8,12-13,21H,1-3,9-11H2.
What are the key properties of 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[5-[4-(2,2,2-trifluoro-1-nitrosoethyl)phenoxy]pentoxy]benzene?
1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[5-[4-(2,2,2-trifluoro-1-nitrosoethyl)phenoxy]pentoxy]benzene has a molecular weight of 561.21 g/mol, XLogP of 8.69, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[5-[4-(2,2,2-trifluoro-1-nitrosoethyl)phenoxy]pentoxy]benzene is sourced from PubChem (CID 57238915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).