1-propoxy-4-[2,2,2-trichloro-1-(4-propoxyphenyl)ethyl]benzene

C20H23Cl3O2 — CID 20327

IUPAC1-propoxy-4-[2,2,2-trichloro-1-(4-propoxyphenyl)ethyl]benzene
SMILESCCCOc1ccc(C(c2ccc(OCCC)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C20H23Cl3O2/c1-3-13-24-17-9-5-15(6-10-17)19(20(21,22)23)16-7-11-18(12-8-16)25-14-4-2/h5-12,19H,3-4,13-14H2,1-2H3
InChIKeyMXJPGMXPKMPPGD-UHFFFAOYSA-N
MW401.76 g/mol
LogP6.77
Rot. Bonds8

About 1-propoxy-4-[2,2,2-trichloro-1-(4-propoxyphenyl)ethyl]benzene

1-propoxy-4-[2,2,2-trichloro-1-(4-propoxyphenyl)ethyl]benzene (PubChem CID 20327) has the molecular formula C20H23Cl3O2 and a molecular weight of 401.76 g/mol. Its IUPAC name is 1-propoxy-4-[2,2,2-trichloro-1-(4-propoxyphenyl)ethyl]benzene.

Molecular Properties

Compound Name1-propoxy-4-[2,2,2-trichloro-1-(4-propoxyphenyl)ethyl]benzene
PubChem CID20327
Molecular FormulaC20H23Cl3O2
Molecular Weight401.76 g/mol
Exact Mass400.08
IUPAC Name1-propoxy-4-[2,2,2-trichloro-1-(4-propoxyphenyl)ethyl]benzene
SMILESCCCOc1ccc(C(c2ccc(OCCC)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C20H23Cl3O2/c1-3-13-24-17-9-5-15(6-10-17)19(20(21,22)23)16-7-11-18(12-8-16)25-14-4-2/h5-12,19H,3-4,13-14H2,1-2H3
InChIKeyMXJPGMXPKMPPGD-UHFFFAOYSA-N
XLogP6.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.76
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propoxy-4-[2,2,2-trichloro-1-(4-propoxyphenyl)ethyl]benzene?
The IUPAC name of 1-propoxy-4-[2,2,2-trichloro-1-(4-propoxyphenyl)ethyl]benzene (CID 20327) is 1-propoxy-4-[2,2,2-trichloro-1-(4-propoxyphenyl)ethyl]benzene.
What is the SMILES notation for 1-propoxy-4-[2,2,2-trichloro-1-(4-propoxyphenyl)ethyl]benzene?
The canonical SMILES for 1-propoxy-4-[2,2,2-trichloro-1-(4-propoxyphenyl)ethyl]benzene is CCCOc1ccc(C(c2ccc(OCCC)cc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 1-propoxy-4-[2,2,2-trichloro-1-(4-propoxyphenyl)ethyl]benzene?
The InChIKey is MXJPGMXPKMPPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl3O2/c1-3-13-24-17-9-5-15(6-10-17)19(20(21,22)23)16-7-11-18(12-8-16)25-14-4-2/h5-12,19H,3-4,13-14H2,1-2H3.
What are the key properties of 1-propoxy-4-[2,2,2-trichloro-1-(4-propoxyphenyl)ethyl]benzene?
1-propoxy-4-[2,2,2-trichloro-1-(4-propoxyphenyl)ethyl]benzene has a molecular weight of 401.76 g/mol, XLogP of 6.77, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxy-4-[2,2,2-trichloro-1-(4-propoxyphenyl)ethyl]benzene is sourced from PubChem (CID 20327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).