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

C36H48O3 — CID 139693656

IUPAC1-[4-[2-(4-ethoxyphenyl)phenyl]phenyl]ethyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(C)c1ccc(-c2ccccc2-c2ccc(OCC)cc2)cc1
InChIInChI=1S/C36H48O3/c1-4-6-7-8-9-10-11-12-13-14-15-20-36(37)39-29(3)30-21-23-31(24-22-30)34-18-16-17-19-35(34)32-25-27-33(28-26-32)38-5-2/h16-19,21-29H,4-15,20H2,1-3H3
InChIKeyQBTXOTVINZCBFN-UHFFFAOYSA-N
MW528.78 g/mol
LogP10.72
Rot. Bonds18

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

1-[4-[2-(4-ethoxyphenyl)phenyl]phenyl]ethyl tetradecanoate (PubChem CID 139693656) has the molecular formula C36H48O3 and a molecular weight of 528.78 g/mol. Its IUPAC name is 1-[4-[2-(4-ethoxyphenyl)phenyl]phenyl]ethyl tetradecanoate.

Molecular Properties

Compound Name1-[4-[2-(4-ethoxyphenyl)phenyl]phenyl]ethyl tetradecanoate
PubChem CID139693656
Molecular FormulaC36H48O3
Molecular Weight528.78 g/mol
Exact Mass528.36
IUPAC Name1-[4-[2-(4-ethoxyphenyl)phenyl]phenyl]ethyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(C)c1ccc(-c2ccccc2-c2ccc(OCC)cc2)cc1
InChIInChI=1S/C36H48O3/c1-4-6-7-8-9-10-11-12-13-14-15-20-36(37)39-29(3)30-21-23-31(24-22-30)34-18-16-17-19-35(34)32-25-27-33(28-26-32)38-5-2/h16-19,21-29H,4-15,20H2,1-3H3
InChIKeyQBTXOTVINZCBFN-UHFFFAOYSA-N
XLogP10.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.78
LogP ≤ 510.72
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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Related Compounds

1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl tetradecanoate
CID 139694248
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-butoxyphenyl)phenyl]phenyl]ethyl pentanoate
CID 139693520
1-[4-(2-phenylphenyl)phenyl]ethyl undecanoate
CID 139693617
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-ethoxyphenyl)phenyl]phenyl]ethyl tetradecanoate?
The IUPAC name of 1-[4-[2-(4-ethoxyphenyl)phenyl]phenyl]ethyl tetradecanoate (CID 139693656) is 1-[4-[2-(4-ethoxyphenyl)phenyl]phenyl]ethyl tetradecanoate.
What is the SMILES notation for 1-[4-[2-(4-ethoxyphenyl)phenyl]phenyl]ethyl tetradecanoate?
The canonical SMILES for 1-[4-[2-(4-ethoxyphenyl)phenyl]phenyl]ethyl tetradecanoate is CCCCCCCCCCCCCC(=O)OC(C)c1ccc(-c2ccccc2-c2ccc(OCC)cc2)cc1.
What is the InChIKey of 1-[4-[2-(4-ethoxyphenyl)phenyl]phenyl]ethyl tetradecanoate?
The InChIKey is QBTXOTVINZCBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48O3/c1-4-6-7-8-9-10-11-12-13-14-15-20-36(37)39-29(3)30-21-23-31(24-22-30)34-18-16-17-19-35(34)32-25-27-33(28-26-32)38-5-2/h16-19,21-29H,4-15,20H2,1-3H3.
What are the key properties of 1-[4-[2-(4-ethoxyphenyl)phenyl]phenyl]ethyl tetradecanoate?
1-[4-[2-(4-ethoxyphenyl)phenyl]phenyl]ethyl tetradecanoate has a molecular weight of 528.78 g/mol, XLogP of 10.72, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-ethoxyphenyl)phenyl]phenyl]ethyl tetradecanoate is sourced from PubChem (CID 139693656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).