1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(2-nitroethenyl)phenoxy]propoxy]benzene

C20H17Cl4NO5 — CID 86602671

IUPAC1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(2-nitroethenyl)phenoxy]propoxy]benzene
SMILESO=[N+]([O-])C=Cc1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1
InChIInChI=1S/C20H17Cl4NO5/c21-17-12-16(29-11-7-19(23)24)13-18(22)20(17)30-10-1-9-28-15-4-2-14(3-5-15)6-8-25(26)27/h2-8,12-13H,1,9-11H2
InChIKeyJBBNBUJXAFNTGU-UHFFFAOYSA-N
MW493.17 g/mol
LogP6.79
Rot. Bonds11

About 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(2-nitroethenyl)phenoxy]propoxy]benzene

1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(2-nitroethenyl)phenoxy]propoxy]benzene (PubChem CID 86602671) has the molecular formula C20H17Cl4NO5 and a molecular weight of 493.17 g/mol. Its IUPAC name is 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(2-nitroethenyl)phenoxy]propoxy]benzene.

Molecular Properties

Compound Name1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(2-nitroethenyl)phenoxy]propoxy]benzene
PubChem CID86602671
Molecular FormulaC20H17Cl4NO5
Molecular Weight493.17 g/mol
Exact Mass490.99
IUPAC Name1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(2-nitroethenyl)phenoxy]propoxy]benzene
SMILESO=[N+]([O-])C=Cc1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1
InChIInChI=1S/C20H17Cl4NO5/c21-17-12-16(29-11-7-19(23)24)13-18(22)20(17)30-10-1-9-28-15-4-2-14(3-5-15)6-8-25(26)27/h2-8,12-13H,1,9-11H2
InChIKeyJBBNBUJXAFNTGU-UHFFFAOYSA-N
XLogP6.79
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.17
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(2-nitroethenyl)phenoxy]propoxy]benzene?
The IUPAC name of 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(2-nitroethenyl)phenoxy]propoxy]benzene (CID 86602671) is 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(2-nitroethenyl)phenoxy]propoxy]benzene.
What is the SMILES notation for 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(2-nitroethenyl)phenoxy]propoxy]benzene?
The canonical SMILES for 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(2-nitroethenyl)phenoxy]propoxy]benzene is O=[N+]([O-])C=Cc1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1.
What is the InChIKey of 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(2-nitroethenyl)phenoxy]propoxy]benzene?
The InChIKey is JBBNBUJXAFNTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl4NO5/c21-17-12-16(29-11-7-19(23)24)13-18(22)20(17)30-10-1-9-28-15-4-2-14(3-5-15)6-8-25(26)27/h2-8,12-13H,1,9-11H2.
What are the key properties of 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(2-nitroethenyl)phenoxy]propoxy]benzene?
1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(2-nitroethenyl)phenoxy]propoxy]benzene has a molecular weight of 493.17 g/mol, XLogP of 6.79, 11 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-[3-[4-(2-nitroethenyl)phenoxy]propoxy]benzene is sourced from PubChem (CID 86602671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).