4-[3-(3-chloropropoxy)phenyl]-1-methoxy-2-methylbenzene

C17H19ClO2 — CID 39396728

IUPAC4-[3-(3-chloropropoxy)phenyl]-1-methoxy-2-methylbenzene
SMILESCOc1ccc(-c2cccc(OCCCCl)c2)cc1C
InChIInChI=1S/C17H19ClO2/c1-13-11-15(7-8-17(13)19-2)14-5-3-6-16(12-14)20-10-4-9-18/h3,5-8,11-12H,4,9-10H2,1-2H3
InChIKeyYPGORAQGBVQPNH-UHFFFAOYSA-N
MW290.79 g/mol
LogP4.68
Rot. Bonds6

About 4-[3-(3-chloropropoxy)phenyl]-1-methoxy-2-methylbenzene

4-[3-(3-chloropropoxy)phenyl]-1-methoxy-2-methylbenzene (PubChem CID 39396728) has the molecular formula C17H19ClO2 and a molecular weight of 290.79 g/mol. Its IUPAC name is 4-[3-(3-chloropropoxy)phenyl]-1-methoxy-2-methylbenzene.

Molecular Properties

Compound Name4-[3-(3-chloropropoxy)phenyl]-1-methoxy-2-methylbenzene
PubChem CID39396728
Molecular FormulaC17H19ClO2
Molecular Weight290.79 g/mol
Exact Mass290.11
IUPAC Name4-[3-(3-chloropropoxy)phenyl]-1-methoxy-2-methylbenzene
SMILESCOc1ccc(-c2cccc(OCCCCl)c2)cc1C
InChIInChI=1S/C17H19ClO2/c1-13-11-15(7-8-17(13)19-2)14-5-3-6-16(12-14)20-10-4-9-18/h3,5-8,11-12H,4,9-10H2,1-2H3
InChIKeyYPGORAQGBVQPNH-UHFFFAOYSA-N
XLogP4.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 54.68
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-(3-chloropropoxy)-3-(4-ethoxyphenyl)benzene
CID 39396726
1-(3-chloropropoxy)-2-methoxy-4-phenylbenzene
CID 173335600
methane;1-methoxy-4-(4-methoxy-3-methylphenyl)-2-methylbenzene
CID 161175155
1-(4-chlorobutoxy)-3-(2-methylphenyl)benzene
CID 21281277
4-(4-methoxy-3-methylphenyl)-2-(3-methoxyphenyl)thiophene
CID 44543110
formaldehyde;bis(1-methoxy-2-methyl-4-(3-methylphenyl)benzene)
CID 175275695
4-(3-chloropropoxy)-1,2-dimethylbenzene
CID 16788005
1-[3-(4-methoxy-3-methylphenyl)phenyl]-N-methylmethanamine
CID 61034321
[3-(4-methoxy-3-methylphenyl)phenyl]-(3-methoxyphenyl)methanone
CID 56970113
4-(3-chloropropyl)-1-methoxy-2-methylbenzene
CID 116926643
1-chloro-4-[3-(2-methoxyethoxy)phenyl]benzene
CID 91316664
4-(3-chloropropoxy)-2-methoxyaniline
CID 144945776

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloropropoxy)phenyl]-1-methoxy-2-methylbenzene?
The IUPAC name of 4-[3-(3-chloropropoxy)phenyl]-1-methoxy-2-methylbenzene (CID 39396728) is 4-[3-(3-chloropropoxy)phenyl]-1-methoxy-2-methylbenzene.
What is the SMILES notation for 4-[3-(3-chloropropoxy)phenyl]-1-methoxy-2-methylbenzene?
The canonical SMILES for 4-[3-(3-chloropropoxy)phenyl]-1-methoxy-2-methylbenzene is COc1ccc(-c2cccc(OCCCCl)c2)cc1C.
What is the InChIKey of 4-[3-(3-chloropropoxy)phenyl]-1-methoxy-2-methylbenzene?
The InChIKey is YPGORAQGBVQPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO2/c1-13-11-15(7-8-17(13)19-2)14-5-3-6-16(12-14)20-10-4-9-18/h3,5-8,11-12H,4,9-10H2,1-2H3.
What are the key properties of 4-[3-(3-chloropropoxy)phenyl]-1-methoxy-2-methylbenzene?
4-[3-(3-chloropropoxy)phenyl]-1-methoxy-2-methylbenzene has a molecular weight of 290.79 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloropropoxy)phenyl]-1-methoxy-2-methylbenzene is sourced from PubChem (CID 39396728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).