1-(5-chloropentoxy)-2-methoxy-4-methylbenzene

C13H19ClO2 — CID 43348422

IUPAC1-(5-chloropentoxy)-2-methoxy-4-methylbenzene
SMILESCOc1cc(C)ccc1OCCCCCCl
InChIInChI=1S/C13H19ClO2/c1-11-6-7-12(13(10-11)15-2)16-9-5-3-4-8-14/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyVXAUMCSBQKSAOB-UHFFFAOYSA-N
MW242.75 g/mol
LogP3.79
Rot. Bonds7

About 1-(5-chloropentoxy)-2-methoxy-4-methylbenzene

1-(5-chloropentoxy)-2-methoxy-4-methylbenzene (PubChem CID 43348422) has the molecular formula C13H19ClO2 and a molecular weight of 242.75 g/mol. Its IUPAC name is 1-(5-chloropentoxy)-2-methoxy-4-methylbenzene.

Molecular Properties

Compound Name1-(5-chloropentoxy)-2-methoxy-4-methylbenzene
PubChem CID43348422
Molecular FormulaC13H19ClO2
Molecular Weight242.75 g/mol
Exact Mass242.11
IUPAC Name1-(5-chloropentoxy)-2-methoxy-4-methylbenzene
SMILESCOc1cc(C)ccc1OCCCCCCl
InChIInChI=1S/C13H19ClO2/c1-11-6-7-12(13(10-11)15-2)16-9-5-3-4-8-14/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyVXAUMCSBQKSAOB-UHFFFAOYSA-N
XLogP3.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.79
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'}

Analyze 1-(5-chloropentoxy)-2-methoxy-4-methylbenzene 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

1-(3-chloropropoxy)-2-methoxy-4-methylbenzene
CID 23036323
2-(5-chloropentoxy)-1,4-dimethylbenzene
CID 43168528
1-chloro-2-[3-(2-methoxy-4-methylphenoxy)propoxy]-4-methylbenzene
CID 2899624
1-[3-(2,4-dimethylphenoxy)propoxy]-2-methoxy-4-methylbenzene
CID 2284068
N-tert-butyl-5-(2-methoxy-4-methylphenoxy)pentan-1-amine
CID 62450478
4-(5-chloropentoxy)-3-methoxybenzonitrile
CID 43348380
6-(2-methoxy-4-methylphenoxy)hexan-2-one
CID 43793668
1-[4-(2-fluorophenoxy)butoxy]-2-methoxy-4-methylbenzene
CID 2899565
2-[4-(2-methoxy-4-methylphenoxy)butoxy]-1,3,4-trimethylbenzene
CID 2285808
1-(4-chlorobutoxy)-2-methoxybenzene
CID 22048718
1-chloro-2-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethoxy]-4-methylbenzene
CID 2285628
1,2-dichloro-3-[3-(2-methoxy-4-methylphenoxy)propoxy]benzene
CID 2284407

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropentoxy)-2-methoxy-4-methylbenzene?
The IUPAC name of 1-(5-chloropentoxy)-2-methoxy-4-methylbenzene (CID 43348422) is 1-(5-chloropentoxy)-2-methoxy-4-methylbenzene.
What is the SMILES notation for 1-(5-chloropentoxy)-2-methoxy-4-methylbenzene?
The canonical SMILES for 1-(5-chloropentoxy)-2-methoxy-4-methylbenzene is COc1cc(C)ccc1OCCCCCCl.
What is the InChIKey of 1-(5-chloropentoxy)-2-methoxy-4-methylbenzene?
The InChIKey is VXAUMCSBQKSAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2/c1-11-6-7-12(13(10-11)15-2)16-9-5-3-4-8-14/h6-7,10H,3-5,8-9H2,1-2H3.
What are the key properties of 1-(5-chloropentoxy)-2-methoxy-4-methylbenzene?
1-(5-chloropentoxy)-2-methoxy-4-methylbenzene has a molecular weight of 242.75 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropentoxy)-2-methoxy-4-methylbenzene is sourced from PubChem (CID 43348422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).