1-butoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene

C37H52O2 — CID 139693630

IUPAC1-butoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene
SMILESCCCCCCCCCCCCCOC(C)c1ccc(-c2ccccc2-c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C37H52O2/c1-4-6-8-9-10-11-12-13-14-15-18-30-38-31(3)32-21-23-33(24-22-32)36-19-16-17-20-37(36)34-25-27-35(28-26-34)39-29-7-5-2/h16-17,19-28,31H,4-15,18,29-30H2,1-3H3
InChIKeyORCFWZXPIRTZTR-UHFFFAOYSA-N
MW528.82 g/mol
LogP11.59
Rot. Bonds20

About 1-butoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene

1-butoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene (PubChem CID 139693630) has the molecular formula C37H52O2 and a molecular weight of 528.82 g/mol. Its IUPAC name is 1-butoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene.

Molecular Properties

Compound Name1-butoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene
PubChem CID139693630
Molecular FormulaC37H52O2
Molecular Weight528.82 g/mol
Exact Mass528.40
IUPAC Name1-butoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene
SMILESCCCCCCCCCCCCCOC(C)c1ccc(-c2ccccc2-c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C37H52O2/c1-4-6-8-9-10-11-12-13-14-15-18-30-38-31(3)32-21-23-33(24-22-32)36-19-16-17-20-37(36)34-25-27-35(28-26-34)39-29-7-5-2/h16-17,19-28,31H,4-15,18,29-30H2,1-3H3
InChIKeyORCFWZXPIRTZTR-UHFFFAOYSA-N
XLogP11.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.82
LogP ≤ 511.59
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-tridecoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene
CID 139694206
1-(1-heptoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene
CID 139694170
1-decoxy-4-[2-[4-(1-heptoxyethyl)phenyl]phenyl]benzene
CID 139694138
1-(1-butoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene
CID 139693758
1-butoxy-4-[2-[4-(1-butoxyethyl)phenyl]phenyl]benzene
CID 139693754
1-ethoxy-4-[2-[4-(1-pentadecoxyethyl)phenyl]phenyl]benzene
CID 139693962
1-methoxy-4-[2-[4-(1-octoxyethyl)phenyl]phenyl]benzene
CID 139693544
1-(1-hexoxyethyl)-4-[2-(4-methoxyphenyl)phenyl]benzene
CID 139694055
1-phenyl-2-[4-(1-undecoxyethyl)phenyl]benzene
CID 139693626
1-octoxy-4-[4-(1-tetradecoxyethyl)phenyl]benzene
CID 139693484
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-butoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene?
The IUPAC name of 1-butoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene (CID 139693630) is 1-butoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene.
What is the SMILES notation for 1-butoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene?
The canonical SMILES for 1-butoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene is CCCCCCCCCCCCCOC(C)c1ccc(-c2ccccc2-c2ccc(OCCCC)cc2)cc1.
What is the InChIKey of 1-butoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene?
The InChIKey is ORCFWZXPIRTZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52O2/c1-4-6-8-9-10-11-12-13-14-15-18-30-38-31(3)32-21-23-33(24-22-32)36-19-16-17-20-37(36)34-25-27-35(28-26-34)39-29-7-5-2/h16-17,19-28,31H,4-15,18,29-30H2,1-3H3.
What are the key properties of 1-butoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene?
1-butoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene has a molecular weight of 528.82 g/mol, XLogP of 11.59, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene is sourced from PubChem (CID 139693630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).