1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-(3-phenoxypropoxy)benzene

C18H16Cl4O3 — CID 54077529

IUPAC1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-(3-phenoxypropoxy)benzene
SMILESClC(Cl)=CCOc1cc(Cl)c(OCCCOc2ccccc2)c(Cl)c1
InChIInChI=1S/C18H16Cl4O3/c19-15-11-14(24-10-7-17(21)22)12-16(20)18(15)25-9-4-8-23-13-5-2-1-3-6-13/h1-3,5-7,11-12H,4,8-10H2
InChIKeyMKTLLVOYEAMXKH-UHFFFAOYSA-N
MW422.14 g/mol
LogP6.54
Rot. Bonds9

About 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-(3-phenoxypropoxy)benzene

1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-(3-phenoxypropoxy)benzene (PubChem CID 54077529) has the molecular formula C18H16Cl4O3 and a molecular weight of 422.14 g/mol. Its IUPAC name is 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-(3-phenoxypropoxy)benzene.

Molecular Properties

Compound Name1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-(3-phenoxypropoxy)benzene
PubChem CID54077529
Molecular FormulaC18H16Cl4O3
Molecular Weight422.14 g/mol
Exact Mass419.99
IUPAC Name1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-(3-phenoxypropoxy)benzene
SMILESClC(Cl)=CCOc1cc(Cl)c(OCCCOc2ccccc2)c(Cl)c1
InChIInChI=1S/C18H16Cl4O3/c19-15-11-14(24-10-7-17(21)22)12-16(20)18(15)25-9-4-8-23-13-5-2-1-3-6-13/h1-3,5-7,11-12H,4,8-10H2
InChIKeyMKTLLVOYEAMXKH-UHFFFAOYSA-N
XLogP6.54
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.14
LogP ≤ 56.54
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-2-[3-(4-chlorophenoxy)propoxy]-5-(3,3-dichloroprop-2-enoxy)benzene
CID 54295507
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-phenylmethoxybenzene
CID 54079745
1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(nitrosomethyl)phenoxy]propoxy]benzene
CID 57086720
2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-phenoxyethanimine
CID 54013461
5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentan-1-amine
CID 22006786
N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-phenylethenamine
CID 57049706
(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
1,3-dichloro-2-[(2-chlorophenyl)methoxy]-5-(3,3-dichloroprop-2-enoxy)benzene
CID 54133005

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-(3-phenoxypropoxy)benzene?
The IUPAC name of 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-(3-phenoxypropoxy)benzene (CID 54077529) is 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-(3-phenoxypropoxy)benzene.
What is the SMILES notation for 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-(3-phenoxypropoxy)benzene?
The canonical SMILES for 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-(3-phenoxypropoxy)benzene is ClC(Cl)=CCOc1cc(Cl)c(OCCCOc2ccccc2)c(Cl)c1.
What is the InChIKey of 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-(3-phenoxypropoxy)benzene?
The InChIKey is MKTLLVOYEAMXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl4O3/c19-15-11-14(24-10-7-17(21)22)12-16(20)18(15)25-9-4-8-23-13-5-2-1-3-6-13/h1-3,5-7,11-12H,4,8-10H2.
What are the key properties of 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-(3-phenoxypropoxy)benzene?
1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-(3-phenoxypropoxy)benzene has a molecular weight of 422.14 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-(3-phenoxypropoxy)benzene is sourced from PubChem (CID 54077529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).