1-(3-chloropropoxy)-3-(4-ethoxyphenyl)benzene

C17H19ClO2 — CID 39396726

IUPAC1-(3-chloropropoxy)-3-(4-ethoxyphenyl)benzene
SMILESCCOc1ccc(-c2cccc(OCCCCl)c2)cc1
InChIInChI=1S/C17H19ClO2/c1-2-19-16-9-7-14(8-10-16)15-5-3-6-17(13-15)20-12-4-11-18/h3,5-10,13H,2,4,11-12H2,1H3
InChIKeyKPHOZMPHLBCAHZ-UHFFFAOYSA-N
MW290.79 g/mol
LogP4.76
Rot. Bonds7

About 1-(3-chloropropoxy)-3-(4-ethoxyphenyl)benzene

1-(3-chloropropoxy)-3-(4-ethoxyphenyl)benzene (PubChem CID 39396726) has the molecular formula C17H19ClO2 and a molecular weight of 290.79 g/mol. Its IUPAC name is 1-(3-chloropropoxy)-3-(4-ethoxyphenyl)benzene.

Molecular Properties

Compound Name1-(3-chloropropoxy)-3-(4-ethoxyphenyl)benzene
PubChem CID39396726
Molecular FormulaC17H19ClO2
Molecular Weight290.79 g/mol
Exact Mass290.11
IUPAC Name1-(3-chloropropoxy)-3-(4-ethoxyphenyl)benzene
SMILESCCOc1ccc(-c2cccc(OCCCCl)c2)cc1
InChIInChI=1S/C17H19ClO2/c1-2-19-16-9-7-14(8-10-16)15-5-3-6-17(13-15)20-12-4-11-18/h3,5-10,13H,2,4,11-12H2,1H3
InChIKeyKPHOZMPHLBCAHZ-UHFFFAOYSA-N
XLogP4.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 54.76
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropoxy)-3-(4-ethoxyphenyl)benzene?
The IUPAC name of 1-(3-chloropropoxy)-3-(4-ethoxyphenyl)benzene (CID 39396726) is 1-(3-chloropropoxy)-3-(4-ethoxyphenyl)benzene.
What is the SMILES notation for 1-(3-chloropropoxy)-3-(4-ethoxyphenyl)benzene?
The canonical SMILES for 1-(3-chloropropoxy)-3-(4-ethoxyphenyl)benzene is CCOc1ccc(-c2cccc(OCCCCl)c2)cc1.
What is the InChIKey of 1-(3-chloropropoxy)-3-(4-ethoxyphenyl)benzene?
The InChIKey is KPHOZMPHLBCAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO2/c1-2-19-16-9-7-14(8-10-16)15-5-3-6-17(13-15)20-12-4-11-18/h3,5-10,13H,2,4,11-12H2,1H3.
What are the key properties of 1-(3-chloropropoxy)-3-(4-ethoxyphenyl)benzene?
1-(3-chloropropoxy)-3-(4-ethoxyphenyl)benzene has a molecular weight of 290.79 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropoxy)-3-(4-ethoxyphenyl)benzene is sourced from PubChem (CID 39396726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).