1-heptoxy-4-[1-(4-heptoxyphenyl)-1-phenylethyl]benzene

C34H46O2 — CID 118993836

IUPAC1-heptoxy-4-[1-(4-heptoxyphenyl)-1-phenylethyl]benzene
SMILESCCCCCCCOc1ccc(C(C)(c2ccccc2)c2ccc(OCCCCCCC)cc2)cc1
InChIInChI=1S/C34H46O2/c1-4-6-8-10-15-27-35-32-23-19-30(20-24-32)34(3,29-17-13-12-14-18-29)31-21-25-33(26-22-31)36-28-16-11-9-7-5-2/h12-14,17-26H,4-11,15-16,27-28H2,1-3H3
InChIKeyGYJHCTNSYNTKGX-UHFFFAOYSA-N
MW486.74 g/mol
LogP9.74
Rot. Bonds17

About 1-heptoxy-4-[1-(4-heptoxyphenyl)-1-phenylethyl]benzene

1-heptoxy-4-[1-(4-heptoxyphenyl)-1-phenylethyl]benzene (PubChem CID 118993836) has the molecular formula C34H46O2 and a molecular weight of 486.74 g/mol. Its IUPAC name is 1-heptoxy-4-[1-(4-heptoxyphenyl)-1-phenylethyl]benzene.

Molecular Properties

Compound Name1-heptoxy-4-[1-(4-heptoxyphenyl)-1-phenylethyl]benzene
PubChem CID118993836
Molecular FormulaC34H46O2
Molecular Weight486.74 g/mol
Exact Mass486.35
IUPAC Name1-heptoxy-4-[1-(4-heptoxyphenyl)-1-phenylethyl]benzene
SMILESCCCCCCCOc1ccc(C(C)(c2ccccc2)c2ccc(OCCCCCCC)cc2)cc1
InChIInChI=1S/C34H46O2/c1-4-6-8-10-15-27-35-32-23-19-30(20-24-32)34(3,29-17-13-12-14-18-29)31-21-25-33(26-22-31)36-28-16-11-9-7-5-2/h12-14,17-26H,4-11,15-16,27-28H2,1-3H3
InChIKeyGYJHCTNSYNTKGX-UHFFFAOYSA-N
XLogP9.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.74
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-heptoxy-4-[1-(4-heptoxyphenyl)-1-phenylethyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-heptoxy-4-[1-(4-heptoxyphenyl)-1-phenylethyl]benzene?
The IUPAC name of 1-heptoxy-4-[1-(4-heptoxyphenyl)-1-phenylethyl]benzene (CID 118993836) is 1-heptoxy-4-[1-(4-heptoxyphenyl)-1-phenylethyl]benzene.
What is the SMILES notation for 1-heptoxy-4-[1-(4-heptoxyphenyl)-1-phenylethyl]benzene?
The canonical SMILES for 1-heptoxy-4-[1-(4-heptoxyphenyl)-1-phenylethyl]benzene is CCCCCCCOc1ccc(C(C)(c2ccccc2)c2ccc(OCCCCCCC)cc2)cc1.
What is the InChIKey of 1-heptoxy-4-[1-(4-heptoxyphenyl)-1-phenylethyl]benzene?
The InChIKey is GYJHCTNSYNTKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O2/c1-4-6-8-10-15-27-35-32-23-19-30(20-24-32)34(3,29-17-13-12-14-18-29)31-21-25-33(26-22-31)36-28-16-11-9-7-5-2/h12-14,17-26H,4-11,15-16,27-28H2,1-3H3.
What are the key properties of 1-heptoxy-4-[1-(4-heptoxyphenyl)-1-phenylethyl]benzene?
1-heptoxy-4-[1-(4-heptoxyphenyl)-1-phenylethyl]benzene has a molecular weight of 486.74 g/mol, XLogP of 9.74, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptoxy-4-[1-(4-heptoxyphenyl)-1-phenylethyl]benzene is sourced from PubChem (CID 118993836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).