1-(1-pentoxyethyl)-4-(4-tridecoxyphenyl)benzene

C32H50O2 — CID 139693623

IUPAC1-(1-pentoxyethyl)-4-(4-tridecoxyphenyl)benzene
SMILESCCCCCCCCCCCCCOc1ccc(-c2ccc(C(C)OCCCCC)cc2)cc1
InChIInChI=1S/C32H50O2/c1-4-6-8-9-10-11-12-13-14-15-17-27-34-32-24-22-31(23-25-32)30-20-18-29(19-21-30)28(3)33-26-16-7-5-2/h18-25,28H,4-17,26-27H2,1-3H3
InChIKeyFHTLHRAXWTUCQK-UHFFFAOYSA-N
MW466.75 g/mol
LogP10.31
Rot. Bonds20

About 1-(1-pentoxyethyl)-4-(4-tridecoxyphenyl)benzene

1-(1-pentoxyethyl)-4-(4-tridecoxyphenyl)benzene (PubChem CID 139693623) has the molecular formula C32H50O2 and a molecular weight of 466.75 g/mol. Its IUPAC name is 1-(1-pentoxyethyl)-4-(4-tridecoxyphenyl)benzene.

Molecular Properties

Compound Name1-(1-pentoxyethyl)-4-(4-tridecoxyphenyl)benzene
PubChem CID139693623
Molecular FormulaC32H50O2
Molecular Weight466.75 g/mol
Exact Mass466.38
IUPAC Name1-(1-pentoxyethyl)-4-(4-tridecoxyphenyl)benzene
SMILESCCCCCCCCCCCCCOc1ccc(-c2ccc(C(C)OCCCCC)cc2)cc1
InChIInChI=1S/C32H50O2/c1-4-6-8-9-10-11-12-13-14-15-17-27-34-32-24-22-31(23-25-32)30-20-18-29(19-21-30)28(3)33-26-16-7-5-2/h18-25,28H,4-17,26-27H2,1-3H3
InChIKeyFHTLHRAXWTUCQK-UHFFFAOYSA-N
XLogP10.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 510.31
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-butoxy-4-[4-(1-tetradecoxyethyl)phenyl]benzene
CID 139693996
1-nonoxy-4-[4-(1-nonoxyethyl)phenyl]benzene
CID 139693545
1-decoxy-4-[4-(1-hexoxyethyl)phenyl]benzene
CID 139693575
1-(1-dodecoxyethyl)-4-(4-undecoxyphenyl)benzene
CID 139693522
1-dodecoxy-4-[4-(1-dodecoxyethyl)phenyl]benzene
CID 139694022
1-(1-pentoxyethyl)-4-(4-tetradecoxyphenyl)benzene
CID 139693934
1-(1-decoxyethyl)-4-(4-tetradecoxyphenyl)benzene
CID 139694062
1-octoxy-4-[4-(1-tetradecoxyethyl)phenyl]benzene
CID 139693484
1-(1-butoxyethyl)-4-(4-heptoxyphenyl)benzene
CID 139693505
1-heptoxy-4-[4-(1-tridecoxyethyl)phenyl]benzene
CID 139694064
1-(1-decoxyethyl)-4-(4-hexoxyphenyl)benzene
CID 139693548
1-(1-nonoxyethyl)-4-(4-propoxyphenyl)benzene
CID 139693595

Frequently Asked Questions

What is the IUPAC name of 1-(1-pentoxyethyl)-4-(4-tridecoxyphenyl)benzene?
The IUPAC name of 1-(1-pentoxyethyl)-4-(4-tridecoxyphenyl)benzene (CID 139693623) is 1-(1-pentoxyethyl)-4-(4-tridecoxyphenyl)benzene.
What is the SMILES notation for 1-(1-pentoxyethyl)-4-(4-tridecoxyphenyl)benzene?
The canonical SMILES for 1-(1-pentoxyethyl)-4-(4-tridecoxyphenyl)benzene is CCCCCCCCCCCCCOc1ccc(-c2ccc(C(C)OCCCCC)cc2)cc1.
What is the InChIKey of 1-(1-pentoxyethyl)-4-(4-tridecoxyphenyl)benzene?
The InChIKey is FHTLHRAXWTUCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O2/c1-4-6-8-9-10-11-12-13-14-15-17-27-34-32-24-22-31(23-25-32)30-20-18-29(19-21-30)28(3)33-26-16-7-5-2/h18-25,28H,4-17,26-27H2,1-3H3.
What are the key properties of 1-(1-pentoxyethyl)-4-(4-tridecoxyphenyl)benzene?
1-(1-pentoxyethyl)-4-(4-tridecoxyphenyl)benzene has a molecular weight of 466.75 g/mol, XLogP of 10.31, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-pentoxyethyl)-4-(4-tridecoxyphenyl)benzene is sourced from PubChem (CID 139693623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).