1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl acetate

C26H28O3 — CID 139643909

IUPAC1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl acetate
SMILESCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OC(C)=O)cc2)cc1
InChIInChI=1S/C26H28O3/c1-4-5-18-28-24-16-14-23(15-17-24)26-9-7-6-8-25(26)22-12-10-21(11-13-22)19(2)29-20(3)27/h6-17,19H,4-5,18H2,1-3H3
InChIKeySTEWLNYLFHTEFP-UHFFFAOYSA-N
MW388.51 g/mol
LogP6.82
Rot. Bonds8

About 1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl acetate

1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl acetate (PubChem CID 139643909) has the molecular formula C26H28O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl acetate.

Molecular Properties

Compound Name1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl acetate
PubChem CID139643909
Molecular FormulaC26H28O3
Molecular Weight388.51 g/mol
Exact Mass388.20
IUPAC Name1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl acetate
SMILESCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OC(C)=O)cc2)cc1
InChIInChI=1S/C26H28O3/c1-4-5-18-28-24-16-14-23(15-17-24)26-9-7-6-8-25(26)22-12-10-21(11-13-22)19(2)29-20(3)27/h6-17,19H,4-5,18H2,1-3H3
InChIKeySTEWLNYLFHTEFP-UHFFFAOYSA-N
XLogP6.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl acetate?
The IUPAC name of 1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl acetate (CID 139643909) is 1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl acetate.
What is the SMILES notation for 1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl acetate?
The canonical SMILES for 1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl acetate is CCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OC(C)=O)cc2)cc1.
What is the InChIKey of 1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl acetate?
The InChIKey is STEWLNYLFHTEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O3/c1-4-5-18-28-24-16-14-23(15-17-24)26-9-7-6-8-25(26)22-12-10-21(11-13-22)19(2)29-20(3)27/h6-17,19H,4-5,18H2,1-3H3.
What are the key properties of 1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl acetate?
1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl acetate has a molecular weight of 388.51 g/mol, XLogP of 6.82, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl acetate is sourced from PubChem (CID 139643909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).