3-chloro-2-[1-(2,4-dichlorophenyl)propoxymethyl]-5-methylcyclohepta-1,3,5-triene

C18H19Cl3O — CID 143164328

IUPAC3-chloro-2-[1-(2,4-dichlorophenyl)propoxymethyl]-5-methylcyclohepta-1,3,5-triene
SMILESCCC(OCC1=CCC=C(C)C=C1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H19Cl3O/c1-3-18(15-8-7-14(19)10-17(15)21)22-11-13-6-4-5-12(2)9-16(13)20/h5-10,18H,3-4,11H2,1-2H3
InChIKeyMRIXZOZIOHHMPU-UHFFFAOYSA-N
MW357.71 g/mol
LogP6.86
Rot. Bonds5

About 3-chloro-2-[1-(2,4-dichlorophenyl)propoxymethyl]-5-methylcyclohepta-1,3,5-triene

3-chloro-2-[1-(2,4-dichlorophenyl)propoxymethyl]-5-methylcyclohepta-1,3,5-triene (PubChem CID 143164328) has the molecular formula C18H19Cl3O and a molecular weight of 357.71 g/mol. Its IUPAC name is 3-chloro-2-[1-(2,4-dichlorophenyl)propoxymethyl]-5-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-chloro-2-[1-(2,4-dichlorophenyl)propoxymethyl]-5-methylcyclohepta-1,3,5-triene
PubChem CID143164328
Molecular FormulaC18H19Cl3O
Molecular Weight357.71 g/mol
Exact Mass356.05
IUPAC Name3-chloro-2-[1-(2,4-dichlorophenyl)propoxymethyl]-5-methylcyclohepta-1,3,5-triene
SMILESCCC(OCC1=CCC=C(C)C=C1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H19Cl3O/c1-3-18(15-8-7-14(19)10-17(15)21)22-11-13-6-4-5-12(2)9-16(13)20/h5-10,18H,3-4,11H2,1-2H3
InChIKeyMRIXZOZIOHHMPU-UHFFFAOYSA-N
XLogP6.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.71
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[1-(2,4-dichlorophenyl)propoxymethyl]-5-methylcyclohepta-1,3,5-triene?
The IUPAC name of 3-chloro-2-[1-(2,4-dichlorophenyl)propoxymethyl]-5-methylcyclohepta-1,3,5-triene (CID 143164328) is 3-chloro-2-[1-(2,4-dichlorophenyl)propoxymethyl]-5-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for 3-chloro-2-[1-(2,4-dichlorophenyl)propoxymethyl]-5-methylcyclohepta-1,3,5-triene?
The canonical SMILES for 3-chloro-2-[1-(2,4-dichlorophenyl)propoxymethyl]-5-methylcyclohepta-1,3,5-triene is CCC(OCC1=CCC=C(C)C=C1Cl)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-chloro-2-[1-(2,4-dichlorophenyl)propoxymethyl]-5-methylcyclohepta-1,3,5-triene?
The InChIKey is MRIXZOZIOHHMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl3O/c1-3-18(15-8-7-14(19)10-17(15)21)22-11-13-6-4-5-12(2)9-16(13)20/h5-10,18H,3-4,11H2,1-2H3.
What are the key properties of 3-chloro-2-[1-(2,4-dichlorophenyl)propoxymethyl]-5-methylcyclohepta-1,3,5-triene?
3-chloro-2-[1-(2,4-dichlorophenyl)propoxymethyl]-5-methylcyclohepta-1,3,5-triene has a molecular weight of 357.71 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[1-(2,4-dichlorophenyl)propoxymethyl]-5-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 143164328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).