1-methoxy-4-[2-[4-(1-octoxyethyl)phenyl]phenyl]benzene

C29H36O2 — CID 139693544

IUPAC1-methoxy-4-[2-[4-(1-octoxyethyl)phenyl]phenyl]benzene
SMILESCCCCCCCCOC(C)c1ccc(-c2ccccc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H36O2/c1-4-5-6-7-8-11-22-31-23(2)24-14-16-25(17-15-24)28-12-9-10-13-29(28)26-18-20-27(30-3)21-19-26/h9-10,12-21,23H,4-8,11,22H2,1-3H3
InChIKeyPLANPUPFZTUFDU-UHFFFAOYSA-N
MW416.61 g/mol
LogP8.47
Rot. Bonds12

About 1-methoxy-4-[2-[4-(1-octoxyethyl)phenyl]phenyl]benzene

1-methoxy-4-[2-[4-(1-octoxyethyl)phenyl]phenyl]benzene (PubChem CID 139693544) has the molecular formula C29H36O2 and a molecular weight of 416.61 g/mol. Its IUPAC name is 1-methoxy-4-[2-[4-(1-octoxyethyl)phenyl]phenyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[2-[4-(1-octoxyethyl)phenyl]phenyl]benzene
PubChem CID139693544
Molecular FormulaC29H36O2
Molecular Weight416.61 g/mol
Exact Mass416.27
IUPAC Name1-methoxy-4-[2-[4-(1-octoxyethyl)phenyl]phenyl]benzene
SMILESCCCCCCCCOC(C)c1ccc(-c2ccccc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H36O2/c1-4-5-6-7-8-11-22-31-23(2)24-14-16-25(17-15-24)28-12-9-10-13-29(28)26-18-20-27(30-3)21-19-26/h9-10,12-21,23H,4-8,11,22H2,1-3H3
InChIKeyPLANPUPFZTUFDU-UHFFFAOYSA-N
XLogP8.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-hexoxyethyl)-4-[2-(4-methoxyphenyl)phenyl]benzene
CID 139694055
1-(1-heptoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene
CID 139694170
1-tridecoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene
CID 139694206
1-decoxy-4-[2-[4-(1-heptoxyethyl)phenyl]phenyl]benzene
CID 139694138
1-butoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene
CID 139693630
1-(1-butoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene
CID 139693758
1-phenyl-2-[4-(1-undecoxyethyl)phenyl]benzene
CID 139693626
1-ethoxy-4-[2-[4-(1-pentadecoxyethyl)phenyl]phenyl]benzene
CID 139693962
1-butoxy-4-[2-[4-(1-butoxyethyl)phenyl]phenyl]benzene
CID 139693754
1-[(1S)-1-butoxyethyl]-4-methoxybenzene
CID 102525034
1-heptoxy-4-[2-[4-(1-methoxyethyl)phenyl]phenyl]benzene
CID 139693518
1-(1-hexoxyethyl)-4-phenylbenzene
CID 57158562

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[2-[4-(1-octoxyethyl)phenyl]phenyl]benzene?
The IUPAC name of 1-methoxy-4-[2-[4-(1-octoxyethyl)phenyl]phenyl]benzene (CID 139693544) is 1-methoxy-4-[2-[4-(1-octoxyethyl)phenyl]phenyl]benzene.
What is the SMILES notation for 1-methoxy-4-[2-[4-(1-octoxyethyl)phenyl]phenyl]benzene?
The canonical SMILES for 1-methoxy-4-[2-[4-(1-octoxyethyl)phenyl]phenyl]benzene is CCCCCCCCOC(C)c1ccc(-c2ccccc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-methoxy-4-[2-[4-(1-octoxyethyl)phenyl]phenyl]benzene?
The InChIKey is PLANPUPFZTUFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O2/c1-4-5-6-7-8-11-22-31-23(2)24-14-16-25(17-15-24)28-12-9-10-13-29(28)26-18-20-27(30-3)21-19-26/h9-10,12-21,23H,4-8,11,22H2,1-3H3.
What are the key properties of 1-methoxy-4-[2-[4-(1-octoxyethyl)phenyl]phenyl]benzene?
1-methoxy-4-[2-[4-(1-octoxyethyl)phenyl]phenyl]benzene has a molecular weight of 416.61 g/mol, XLogP of 8.47, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[2-[4-(1-octoxyethyl)phenyl]phenyl]benzene is sourced from PubChem (CID 139693544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).