1-(1-hexadecoxyethyl)-4-phenylbenzene

C30H46O — CID 57138452

IUPAC1-(1-hexadecoxyethyl)-4-phenylbenzene
SMILESCCCCCCCCCCCCCCCCOC(C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H46O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-31-27(2)28-22-24-30(25-23-28)29-20-17-16-18-21-29/h16-18,20-25,27H,3-15,19,26H2,1-2H3
InChIKeyXYQGWIXAXPODMJ-UHFFFAOYSA-N
MW422.70 g/mol
LogP9.91
Rot. Bonds18

About 1-(1-hexadecoxyethyl)-4-phenylbenzene

1-(1-hexadecoxyethyl)-4-phenylbenzene (PubChem CID 57138452) has the molecular formula C30H46O and a molecular weight of 422.70 g/mol. Its IUPAC name is 1-(1-hexadecoxyethyl)-4-phenylbenzene.

Molecular Properties

Compound Name1-(1-hexadecoxyethyl)-4-phenylbenzene
PubChem CID57138452
Molecular FormulaC30H46O
Molecular Weight422.70 g/mol
Exact Mass422.35
IUPAC Name1-(1-hexadecoxyethyl)-4-phenylbenzene
SMILESCCCCCCCCCCCCCCCCOC(C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H46O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-31-27(2)28-22-24-30(25-23-28)29-20-17-16-18-21-29/h16-18,20-25,27H,3-15,19,26H2,1-2H3
InChIKeyXYQGWIXAXPODMJ-UHFFFAOYSA-N
XLogP9.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.70
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(1-hexadecoxyethyl)-4-phenylbenzene 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-(1-hexoxyethyl)-4-phenylbenzene
CID 57158562
1-(1-octoxyethyl)-4-phenylbenzene
CID 57076117
1-(1-heptoxyethyl)-4-phenylbenzene
CID 57043639
1-phenyl-2-[4-(1-undecoxyethyl)phenyl]benzene
CID 139693626
1-pentoxyethylbenzene;hydrate
CID 174634303
1-phenyl-4-(1-propoxyethyl)benzene
CID 56976373
1-(1-decoxyethyl)-4-(4-tetradecoxyphenyl)benzene
CID 139694062
1-dodecoxy-4-[4-(1-dodecoxyethyl)phenyl]benzene
CID 139694022
1-(1-pentoxyethyl)-4-(4-tetradecoxyphenyl)benzene
CID 139693934
1-butoxy-4-[4-(1-tetradecoxyethyl)phenyl]benzene
CID 139693996
1-decoxy-4-[4-(1-hexoxyethyl)phenyl]benzene
CID 139693575
1-(1-dodecoxyethyl)-4-(4-undecoxyphenyl)benzene
CID 139693522

Frequently Asked Questions

What is the IUPAC name of 1-(1-hexadecoxyethyl)-4-phenylbenzene?
The IUPAC name of 1-(1-hexadecoxyethyl)-4-phenylbenzene (CID 57138452) is 1-(1-hexadecoxyethyl)-4-phenylbenzene.
What is the SMILES notation for 1-(1-hexadecoxyethyl)-4-phenylbenzene?
The canonical SMILES for 1-(1-hexadecoxyethyl)-4-phenylbenzene is CCCCCCCCCCCCCCCCOC(C)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-(1-hexadecoxyethyl)-4-phenylbenzene?
The InChIKey is XYQGWIXAXPODMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-31-27(2)28-22-24-30(25-23-28)29-20-17-16-18-21-29/h16-18,20-25,27H,3-15,19,26H2,1-2H3.
What are the key properties of 1-(1-hexadecoxyethyl)-4-phenylbenzene?
1-(1-hexadecoxyethyl)-4-phenylbenzene has a molecular weight of 422.70 g/mol, XLogP of 9.91, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hexadecoxyethyl)-4-phenylbenzene is sourced from PubChem (CID 57138452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).