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

C28H34O2 — CID 139693754

IUPAC1-butoxy-4-[2-[4-(1-butoxyethyl)phenyl]phenyl]benzene
SMILESCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OCCCC)cc2)cc1
InChIInChI=1S/C28H34O2/c1-4-6-20-29-22(3)23-12-14-24(15-13-23)27-10-8-9-11-28(27)25-16-18-26(19-17-25)30-21-7-5-2/h8-19,22H,4-7,20-21H2,1-3H3
InChIKeyZPBYPERGRJSHLU-UHFFFAOYSA-N
MW402.58 g/mol
LogP8.08
Rot. Bonds11

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

1-butoxy-4-[2-[4-(1-butoxyethyl)phenyl]phenyl]benzene (PubChem CID 139693754) has the molecular formula C28H34O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is 1-butoxy-4-[2-[4-(1-butoxyethyl)phenyl]phenyl]benzene.

Molecular Properties

Compound Name1-butoxy-4-[2-[4-(1-butoxyethyl)phenyl]phenyl]benzene
PubChem CID139693754
Molecular FormulaC28H34O2
Molecular Weight402.58 g/mol
Exact Mass402.26
IUPAC Name1-butoxy-4-[2-[4-(1-butoxyethyl)phenyl]phenyl]benzene
SMILESCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OCCCC)cc2)cc1
InChIInChI=1S/C28H34O2/c1-4-6-20-29-22(3)23-12-14-24(15-13-23)27-10-8-9-11-28(27)25-16-18-26(19-17-25)30-21-7-5-2/h8-19,22H,4-7,20-21H2,1-3H3
InChIKeyZPBYPERGRJSHLU-UHFFFAOYSA-N
XLogP8.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 58.08
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-butoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene
CID 139693630
1-decoxy-4-[2-[4-(1-heptoxyethyl)phenyl]phenyl]benzene
CID 139694138
1-(1-butoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene
CID 139693758
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-(1-decoxyethyl)-4-(4-tetradecoxyphenyl)benzene
CID 139694062
1-decoxy-4-[4-(1-hexoxyethyl)phenyl]benzene
CID 139693575

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[2-[4-(1-butoxyethyl)phenyl]phenyl]benzene?
The IUPAC name of 1-butoxy-4-[2-[4-(1-butoxyethyl)phenyl]phenyl]benzene (CID 139693754) is 1-butoxy-4-[2-[4-(1-butoxyethyl)phenyl]phenyl]benzene.
What is the SMILES notation for 1-butoxy-4-[2-[4-(1-butoxyethyl)phenyl]phenyl]benzene?
The canonical SMILES for 1-butoxy-4-[2-[4-(1-butoxyethyl)phenyl]phenyl]benzene is CCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OCCCC)cc2)cc1.
What is the InChIKey of 1-butoxy-4-[2-[4-(1-butoxyethyl)phenyl]phenyl]benzene?
The InChIKey is ZPBYPERGRJSHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O2/c1-4-6-20-29-22(3)23-12-14-24(15-13-23)27-10-8-9-11-28(27)25-16-18-26(19-17-25)30-21-7-5-2/h8-19,22H,4-7,20-21H2,1-3H3.
What are the key properties of 1-butoxy-4-[2-[4-(1-butoxyethyl)phenyl]phenyl]benzene?
1-butoxy-4-[2-[4-(1-butoxyethyl)phenyl]phenyl]benzene has a molecular weight of 402.58 g/mol, XLogP of 8.08, 11 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-butoxyethyl)phenyl]phenyl]benzene is sourced from PubChem (CID 139693754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).