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

C38H52O3 — CID 139694248

IUPAC1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(C)c1ccc(-c2ccccc2-c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C38H52O3/c1-4-6-8-9-10-11-12-13-14-15-16-21-38(39)41-31(3)32-22-24-33(25-23-32)36-19-17-18-20-37(36)34-26-28-35(29-27-34)40-30-7-5-2/h17-20,22-29,31H,4-16,21,30H2,1-3H3
InChIKeyYXHQVCCIVFALFN-UHFFFAOYSA-N
MW556.83 g/mol
LogP11.50
Rot. Bonds20

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

1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl tetradecanoate (PubChem CID 139694248) has the molecular formula C38H52O3 and a molecular weight of 556.83 g/mol. Its IUPAC name is 1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl tetradecanoate.

Molecular Properties

Compound Name1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl tetradecanoate
PubChem CID139694248
Molecular FormulaC38H52O3
Molecular Weight556.83 g/mol
Exact Mass556.39
IUPAC Name1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(C)c1ccc(-c2ccccc2-c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C38H52O3/c1-4-6-8-9-10-11-12-13-14-15-16-21-38(39)41-31(3)32-22-24-33(25-23-32)36-19-17-18-20-37(36)34-26-28-35(29-27-34)40-30-7-5-2/h17-20,22-29,31H,4-16,21,30H2,1-3H3
InChIKeyYXHQVCCIVFALFN-UHFFFAOYSA-N
XLogP11.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.83
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl tetradecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl pentadecanoate
CID 139693861
1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl dodecanoate
CID 139693837
1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl hexanoate
CID 139694210
1-[4-[2-(4-octoxyphenyl)phenyl]phenyl]ethyl nonanoate
CID 139693777
1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl decanoate
CID 139693494
1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl tetradecanoate
CID 139693438
1-[4-[2-(4-ethoxyphenyl)phenyl]phenyl]ethyl tetradecanoate
CID 139693656
1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl pentanoate
CID 139693520
1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl butanoate
CID 139693943
1-[4-[2-(4-undecoxyphenyl)phenyl]phenyl]ethyl butanoate
CID 139693602
1-[4-(4-butoxyphenyl)phenyl]ethyl tridecanoate
CID 139693676
1-[4-(4-butoxyphenyl)phenyl]ethyl dodecanoate
CID 139694035

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl tetradecanoate?
The IUPAC name of 1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl tetradecanoate (CID 139694248) is 1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl tetradecanoate.
What is the SMILES notation for 1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl tetradecanoate?
The canonical SMILES for 1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl tetradecanoate is CCCCCCCCCCCCCC(=O)OC(C)c1ccc(-c2ccccc2-c2ccc(OCCCC)cc2)cc1.
What is the InChIKey of 1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl tetradecanoate?
The InChIKey is YXHQVCCIVFALFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52O3/c1-4-6-8-9-10-11-12-13-14-15-16-21-38(39)41-31(3)32-22-24-33(25-23-32)36-19-17-18-20-37(36)34-26-28-35(29-27-34)40-30-7-5-2/h17-20,22-29,31H,4-16,21,30H2,1-3H3.
What are the key properties of 1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl tetradecanoate?
1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl tetradecanoate has a molecular weight of 556.83 g/mol, XLogP of 11.50, 20 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 tetradecanoate is sourced from PubChem (CID 139694248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).