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

C19H17Cl4NO4 — CID 57086720

IUPAC1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(nitrosomethyl)phenoxy]propoxy]benzene
SMILESO=NCc1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1
InChIInChI=1S/C19H17Cl4NO4/c20-16-10-15(27-9-6-18(22)23)11-17(21)19(16)28-8-1-7-26-14-4-2-13(3-5-14)12-24-25/h2-6,10-11H,1,7-9,12H2
InChIKeyYVIVVAJMPBCXMP-UHFFFAOYSA-N
MW465.16 g/mol
LogP6.81
Rot. Bonds11

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

1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(nitrosomethyl)phenoxy]propoxy]benzene (PubChem CID 57086720) has the molecular formula C19H17Cl4NO4 and a molecular weight of 465.16 g/mol. Its IUPAC name is 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(nitrosomethyl)phenoxy]propoxy]benzene.

Molecular Properties

Compound Name1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(nitrosomethyl)phenoxy]propoxy]benzene
PubChem CID57086720
Molecular FormulaC19H17Cl4NO4
Molecular Weight465.16 g/mol
Exact Mass462.99
IUPAC Name1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(nitrosomethyl)phenoxy]propoxy]benzene
SMILESO=NCc1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1
InChIInChI=1S/C19H17Cl4NO4/c20-16-10-15(27-9-6-18(22)23)11-17(21)19(16)28-8-1-7-26-14-4-2-13(3-5-14)12-24-25/h2-6,10-11H,1,7-9,12H2
InChIKeyYVIVVAJMPBCXMP-UHFFFAOYSA-N
XLogP6.81
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.16
LogP ≤ 56.81
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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Related Compounds

1,3-dichloro-2-[3-(4-chlorophenoxy)propoxy]-5-(3,3-dichloroprop-2-enoxy)benzene
CID 54295507
1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-(3-phenoxypropoxy)benzene
CID 54077529
1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]ethanone
CID 18429564
(E)-4-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]but-3-en-2-one
CID 87864023
1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(2-nitroethenyl)phenoxy]propoxy]benzene
CID 86602671
N-[4-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]phenoxy]propan-2-imine
CID 22963742
1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]pentan-1-one
CID 18430231
2-[4-(4-bromophenoxy)butoxy]-1-chloro-5-(3,3-dichloroprop-2-enoxy)-3-methylbenzene
CID 54296946
5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentan-1-amine
CID 22006786
2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]acetaldehyde
CID 54045208
4-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]benzaldehyde
CID 18429639
2,3,5-trichloro-6-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]pyridine
CID 141278423

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(nitrosomethyl)phenoxy]propoxy]benzene?
The IUPAC name of 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(nitrosomethyl)phenoxy]propoxy]benzene (CID 57086720) is 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(nitrosomethyl)phenoxy]propoxy]benzene.
What is the SMILES notation for 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(nitrosomethyl)phenoxy]propoxy]benzene?
The canonical SMILES for 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(nitrosomethyl)phenoxy]propoxy]benzene is O=NCc1ccc(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-(nitrosomethyl)phenoxy]propoxy]benzene?
The InChIKey is YVIVVAJMPBCXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl4NO4/c20-16-10-15(27-9-6-18(22)23)11-17(21)19(16)28-8-1-7-26-14-4-2-13(3-5-14)12-24-25/h2-6,10-11H,1,7-9,12H2.
What are the key properties of 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(nitrosomethyl)phenoxy]propoxy]benzene?
1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(nitrosomethyl)phenoxy]propoxy]benzene has a molecular weight of 465.16 g/mol, XLogP of 6.81, 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-(nitrosomethyl)phenoxy]propoxy]benzene is sourced from PubChem (CID 57086720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).