[3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-piperidin-1-ylmethanone

C24H25Cl4NO4 — CID 139747652

IUPAC[3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)c1)N1CCCCC1
InChIInChI=1S/C24H25Cl4NO4/c25-20-15-19(32-13-8-22(27)28)16-21(26)23(20)33-12-5-11-31-18-7-4-6-17(14-18)24(30)29-9-2-1-3-10-29/h4,6-8,14-16H,1-3,5,9-13H2
InChIKeyJKCQYXXZTAPKIH-UHFFFAOYSA-N
MW533.28 g/mol
LogP7.17
Rot. Bonds10

About [3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-piperidin-1-ylmethanone

[3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-piperidin-1-ylmethanone (PubChem CID 139747652) has the molecular formula C24H25Cl4NO4 and a molecular weight of 533.28 g/mol. Its IUPAC name is [3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-piperidin-1-ylmethanone
PubChem CID139747652
Molecular FormulaC24H25Cl4NO4
Molecular Weight533.28 g/mol
Exact Mass531.05
IUPAC Name[3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)c1)N1CCCCC1
InChIInChI=1S/C24H25Cl4NO4/c25-20-15-19(32-13-8-22(27)28)16-21(26)23(20)33-12-5-11-31-18-7-4-6-17(14-18)24(30)29-9-2-1-3-10-29/h4,6-8,14-16H,1-3,5,9-13H2
InChIKeyJKCQYXXZTAPKIH-UHFFFAOYSA-N
XLogP7.17
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.28
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-piperidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-piperidin-1-ylbutan-1-one
CID 19356542
1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]ethanone
CID 18429564
azepan-1-yl-[3-[(2-chlorophenyl)methoxy]phenyl]methanone
CID 100749219
[4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 67719390
1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]pentan-1-one
CID 18430231
1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(nitrosomethyl)phenoxy]propoxy]benzene
CID 57086720
[4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone
CID 4955546
[3-(cyclopentylmethoxy)phenyl]-piperidin-1-ylmethanone
CID 126671401
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentan-1-amine
CID 22006786
1,4-diazepan-1-yl-[3-(2-methoxyethoxy)phenyl]methanone
CID 119414051
N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-phenylethenamine
CID 57049706

Frequently Asked Questions

What is the IUPAC name of [3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-piperidin-1-ylmethanone (CID 139747652) is [3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-piperidin-1-ylmethanone is O=C(c1cccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)c1)N1CCCCC1.
What is the InChIKey of [3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-piperidin-1-ylmethanone?
The InChIKey is JKCQYXXZTAPKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl4NO4/c25-20-15-19(32-13-8-22(27)28)16-21(26)23(20)33-12-5-11-31-18-7-4-6-17(14-18)24(30)29-9-2-1-3-10-29/h4,6-8,14-16H,1-3,5,9-13H2.
What are the key properties of [3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-piperidin-1-ylmethanone?
[3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-piperidin-1-ylmethanone has a molecular weight of 533.28 g/mol, XLogP of 7.17, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 139747652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).