1-[2-chloro-3-(3-chloropropoxy)phenyl]-3-(3-chloropropoxy)-2-methylbenzene

C19H21Cl3O2 — CID 134282689

IUPAC1-[2-chloro-3-(3-chloropropoxy)phenyl]-3-(3-chloropropoxy)-2-methylbenzene
SMILESCc1c(OCCCCl)cccc1-c1cccc(OCCCCl)c1Cl
InChIInChI=1S/C19H21Cl3O2/c1-14-15(6-2-8-17(14)23-12-4-10-20)16-7-3-9-18(19(16)22)24-13-5-11-21/h2-3,6-9H,4-5,10-13H2,1H3
InChIKeyXIBHUTNDGPUDON-UHFFFAOYSA-N
MW387.73 g/mol
LogP6.33
Rot. Bonds9

About 1-[2-chloro-3-(3-chloropropoxy)phenyl]-3-(3-chloropropoxy)-2-methylbenzene

1-[2-chloro-3-(3-chloropropoxy)phenyl]-3-(3-chloropropoxy)-2-methylbenzene (PubChem CID 134282689) has the molecular formula C19H21Cl3O2 and a molecular weight of 387.73 g/mol. Its IUPAC name is 1-[2-chloro-3-(3-chloropropoxy)phenyl]-3-(3-chloropropoxy)-2-methylbenzene.

Molecular Properties

Compound Name1-[2-chloro-3-(3-chloropropoxy)phenyl]-3-(3-chloropropoxy)-2-methylbenzene
PubChem CID134282689
Molecular FormulaC19H21Cl3O2
Molecular Weight387.73 g/mol
Exact Mass386.06
IUPAC Name1-[2-chloro-3-(3-chloropropoxy)phenyl]-3-(3-chloropropoxy)-2-methylbenzene
SMILESCc1c(OCCCCl)cccc1-c1cccc(OCCCCl)c1Cl
InChIInChI=1S/C19H21Cl3O2/c1-14-15(6-2-8-17(14)23-12-4-10-20)16-7-3-9-18(19(16)22)24-13-5-11-21/h2-3,6-9H,4-5,10-13H2,1H3
InChIKeyXIBHUTNDGPUDON-UHFFFAOYSA-N
XLogP6.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.73
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(3-bromopropoxy)-2-methylphenyl]-3-(3-chloropropoxy)-2-methylbenzene
CID 140846906
1-(2-chloroethoxy)-2,3-dimethylbenzene
CID 15086422
tert-butyl 3-[3-(3-chloropropoxy)-2-methylphenyl]pyridine-2-carboxylate
CID 176655923
1,3-dibutoxy-2-methylbenzene
CID 14475066
[3-[3-(3-bromopropoxy)-2-chlorophenyl]-2-chlorophenyl]methanol
CID 129020036
1-(4-chlorobutoxy)-3-methyl-2-(2-methylphenyl)benzene
CID 70494142
2-(chloromethyl)-4-(3-chloropropoxy)-3-methylpyridine
CID 22460786
2-chloro-1-methyl-3-propoxybenzene
CID 118269413
4-(3-chloropropoxy)-2,3-dimethylpyridine
CID 173285585
1-(3-chloropropoxy)naphthalene
CID 12685615
3-[7-(2-aminophenoxy)heptoxy]-2-methylaniline
CID 146356261
3-[3-(2,5-dichlorophenoxy)propoxy]-2-methylaniline
CID 82097238

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-3-(3-chloropropoxy)phenyl]-3-(3-chloropropoxy)-2-methylbenzene?
The IUPAC name of 1-[2-chloro-3-(3-chloropropoxy)phenyl]-3-(3-chloropropoxy)-2-methylbenzene (CID 134282689) is 1-[2-chloro-3-(3-chloropropoxy)phenyl]-3-(3-chloropropoxy)-2-methylbenzene.
What is the SMILES notation for 1-[2-chloro-3-(3-chloropropoxy)phenyl]-3-(3-chloropropoxy)-2-methylbenzene?
The canonical SMILES for 1-[2-chloro-3-(3-chloropropoxy)phenyl]-3-(3-chloropropoxy)-2-methylbenzene is Cc1c(OCCCCl)cccc1-c1cccc(OCCCCl)c1Cl.
What is the InChIKey of 1-[2-chloro-3-(3-chloropropoxy)phenyl]-3-(3-chloropropoxy)-2-methylbenzene?
The InChIKey is XIBHUTNDGPUDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl3O2/c1-14-15(6-2-8-17(14)23-12-4-10-20)16-7-3-9-18(19(16)22)24-13-5-11-21/h2-3,6-9H,4-5,10-13H2,1H3.
What are the key properties of 1-[2-chloro-3-(3-chloropropoxy)phenyl]-3-(3-chloropropoxy)-2-methylbenzene?
1-[2-chloro-3-(3-chloropropoxy)phenyl]-3-(3-chloropropoxy)-2-methylbenzene has a molecular weight of 387.73 g/mol, XLogP of 6.33, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-3-(3-chloropropoxy)phenyl]-3-(3-chloropropoxy)-2-methylbenzene is sourced from PubChem (CID 134282689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).