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

C18H15Cl5O3 — CID 54295507

IUPAC1,3-dichloro-2-[3-(4-chlorophenoxy)propoxy]-5-(3,3-dichloroprop-2-enoxy)benzene
SMILESClC(Cl)=CCOc1cc(Cl)c(OCCCOc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C18H15Cl5O3/c19-12-2-4-13(5-3-12)24-7-1-8-26-18-15(20)10-14(11-16(18)21)25-9-6-17(22)23/h2-6,10-11H,1,7-9H2
InChIKeySAMZOSXZAYJFPY-UHFFFAOYSA-N
MW456.58 g/mol
LogP7.19
Rot. Bonds9

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

1,3-dichloro-2-[3-(4-chlorophenoxy)propoxy]-5-(3,3-dichloroprop-2-enoxy)benzene (PubChem CID 54295507) has the molecular formula C18H15Cl5O3 and a molecular weight of 456.58 g/mol. Its IUPAC name is 1,3-dichloro-2-[3-(4-chlorophenoxy)propoxy]-5-(3,3-dichloroprop-2-enoxy)benzene.

Molecular Properties

Compound Name1,3-dichloro-2-[3-(4-chlorophenoxy)propoxy]-5-(3,3-dichloroprop-2-enoxy)benzene
PubChem CID54295507
Molecular FormulaC18H15Cl5O3
Molecular Weight456.58 g/mol
Exact Mass453.95
IUPAC Name1,3-dichloro-2-[3-(4-chlorophenoxy)propoxy]-5-(3,3-dichloroprop-2-enoxy)benzene
SMILESClC(Cl)=CCOc1cc(Cl)c(OCCCOc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C18H15Cl5O3/c19-12-2-4-13(5-3-12)24-7-1-8-26-18-15(20)10-14(11-16(18)21)25-9-6-17(22)23/h2-6,10-11H,1,7-9H2
InChIKeySAMZOSXZAYJFPY-UHFFFAOYSA-N
XLogP7.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(nitrosomethyl)phenoxy]propoxy]benzene
CID 57086720
1,3-dichloro-2-[3-(4-chlorophenyl)sulfinylpropoxy]-5-(3,3-dichloroprop-2-enoxy)benzene
CID 54013640
5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentan-1-amine
CID 22006786
1-(4-chlorophenyl)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]methanimine
CID 54482117
(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
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-2-[3-(4-chlorophenoxy)propoxy]-5-(3,3-dichloroprop-2-enoxy)benzene?
The IUPAC name of 1,3-dichloro-2-[3-(4-chlorophenoxy)propoxy]-5-(3,3-dichloroprop-2-enoxy)benzene (CID 54295507) is 1,3-dichloro-2-[3-(4-chlorophenoxy)propoxy]-5-(3,3-dichloroprop-2-enoxy)benzene.
What is the SMILES notation for 1,3-dichloro-2-[3-(4-chlorophenoxy)propoxy]-5-(3,3-dichloroprop-2-enoxy)benzene?
The canonical SMILES for 1,3-dichloro-2-[3-(4-chlorophenoxy)propoxy]-5-(3,3-dichloroprop-2-enoxy)benzene is ClC(Cl)=CCOc1cc(Cl)c(OCCCOc2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 1,3-dichloro-2-[3-(4-chlorophenoxy)propoxy]-5-(3,3-dichloroprop-2-enoxy)benzene?
The InChIKey is SAMZOSXZAYJFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl5O3/c19-12-2-4-13(5-3-12)24-7-1-8-26-18-15(20)10-14(11-16(18)21)25-9-6-17(22)23/h2-6,10-11H,1,7-9H2.
What are the key properties of 1,3-dichloro-2-[3-(4-chlorophenoxy)propoxy]-5-(3,3-dichloroprop-2-enoxy)benzene?
1,3-dichloro-2-[3-(4-chlorophenoxy)propoxy]-5-(3,3-dichloroprop-2-enoxy)benzene has a molecular weight of 456.58 g/mol, XLogP of 7.19, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-[3-(4-chlorophenoxy)propoxy]-5-(3,3-dichloroprop-2-enoxy)benzene is sourced from PubChem (CID 54295507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).