1-phenyl-2-[4-(1-undecoxyethyl)phenyl]benzene

C31H40O — CID 139693626

IUPAC1-phenyl-2-[4-(1-undecoxyethyl)phenyl]benzene
SMILESCCCCCCCCCCCOC(C)c1ccc(-c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C31H40O/c1-3-4-5-6-7-8-9-10-16-25-32-26(2)27-21-23-29(24-22-27)31-20-15-14-19-30(31)28-17-12-11-13-18-28/h11-15,17-24,26H,3-10,16,25H2,1-2H3
InChIKeyVVBWENRJIPRULL-UHFFFAOYSA-N
MW428.66 g/mol
LogP9.63
Rot. Bonds14

About 1-phenyl-2-[4-(1-undecoxyethyl)phenyl]benzene

1-phenyl-2-[4-(1-undecoxyethyl)phenyl]benzene (PubChem CID 139693626) has the molecular formula C31H40O and a molecular weight of 428.66 g/mol. Its IUPAC name is 1-phenyl-2-[4-(1-undecoxyethyl)phenyl]benzene.

Molecular Properties

Compound Name1-phenyl-2-[4-(1-undecoxyethyl)phenyl]benzene
PubChem CID139693626
Molecular FormulaC31H40O
Molecular Weight428.66 g/mol
Exact Mass428.31
IUPAC Name1-phenyl-2-[4-(1-undecoxyethyl)phenyl]benzene
SMILESCCCCCCCCCCCOC(C)c1ccc(-c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C31H40O/c1-3-4-5-6-7-8-9-10-16-25-32-26(2)27-21-23-29(24-22-27)31-20-15-14-19-30(31)28-17-12-11-13-18-28/h11-15,17-24,26H,3-10,16,25H2,1-2H3
InChIKeyVVBWENRJIPRULL-UHFFFAOYSA-N
XLogP9.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-hexoxyethyl)-4-phenylbenzene
CID 57158562
1-(1-hexadecoxyethyl)-4-phenylbenzene
CID 57138452
1-(1-octoxyethyl)-4-phenylbenzene
CID 57076117
1-(1-heptoxyethyl)-4-phenylbenzene
CID 57043639
1-tridecoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene
CID 139694206
1-(1-butoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene
CID 139693758
1-decoxy-4-[2-[4-(1-heptoxyethyl)phenyl]phenyl]benzene
CID 139694138
1-(1-heptoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene
CID 139694170
1-butoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene
CID 139693630
1-(1-hexoxyethyl)-4-[2-(4-methoxyphenyl)phenyl]benzene
CID 139694055
1-methoxy-4-[2-[4-(1-octoxyethyl)phenyl]phenyl]benzene
CID 139693544
1-ethoxy-4-[2-[4-(1-pentadecoxyethyl)phenyl]phenyl]benzene
CID 139693962

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[4-(1-undecoxyethyl)phenyl]benzene?
The IUPAC name of 1-phenyl-2-[4-(1-undecoxyethyl)phenyl]benzene (CID 139693626) is 1-phenyl-2-[4-(1-undecoxyethyl)phenyl]benzene.
What is the SMILES notation for 1-phenyl-2-[4-(1-undecoxyethyl)phenyl]benzene?
The canonical SMILES for 1-phenyl-2-[4-(1-undecoxyethyl)phenyl]benzene is CCCCCCCCCCCOC(C)c1ccc(-c2ccccc2-c2ccccc2)cc1.
What is the InChIKey of 1-phenyl-2-[4-(1-undecoxyethyl)phenyl]benzene?
The InChIKey is VVBWENRJIPRULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O/c1-3-4-5-6-7-8-9-10-16-25-32-26(2)27-21-23-29(24-22-27)31-20-15-14-19-30(31)28-17-12-11-13-18-28/h11-15,17-24,26H,3-10,16,25H2,1-2H3.
What are the key properties of 1-phenyl-2-[4-(1-undecoxyethyl)phenyl]benzene?
1-phenyl-2-[4-(1-undecoxyethyl)phenyl]benzene has a molecular weight of 428.66 g/mol, XLogP of 9.63, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[4-(1-undecoxyethyl)phenyl]benzene is sourced from PubChem (CID 139693626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).