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

C40H56O3 — CID 139693438

IUPAC1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(C)c1ccc(-c2ccccc2-c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C40H56O3/c1-4-6-8-10-11-12-13-14-15-16-17-23-40(41)43-33(3)34-24-26-35(27-25-34)38-21-18-19-22-39(38)36-28-30-37(31-29-36)42-32-20-9-7-5-2/h18-19,21-22,24-31,33H,4-17,20,23,32H2,1-3H3
InChIKeyWIJMDFDKPATEAC-UHFFFAOYSA-N
MW584.89 g/mol
LogP12.28
Rot. Bonds22

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

1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl tetradecanoate (PubChem CID 139693438) has the molecular formula C40H56O3 and a molecular weight of 584.89 g/mol. Its IUPAC name is 1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl tetradecanoate.

Molecular Properties

Compound Name1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl tetradecanoate
PubChem CID139693438
Molecular FormulaC40H56O3
Molecular Weight584.89 g/mol
Exact Mass584.42
IUPAC Name1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(C)c1ccc(-c2ccccc2-c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C40H56O3/c1-4-6-8-10-11-12-13-14-15-16-17-23-40(41)43-33(3)34-24-26-35(27-25-34)38-21-18-19-22-39(38)36-28-30-37(31-29-36)42-32-20-9-7-5-2/h18-19,21-22,24-31,33H,4-17,20,23,32H2,1-3H3
InChIKeyWIJMDFDKPATEAC-UHFFFAOYSA-N
XLogP12.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.89
LogP ≤ 512.28
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-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-butoxyphenyl)phenyl]phenyl]ethyl tetradecanoate
CID 139694248
1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl butanoate
CID 139693943
1-[4-[2-(4-undecoxyphenyl)phenyl]phenyl]ethyl butanoate
CID 139693602
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-undecoxyphenyl)phenyl]phenyl]ethyl propanoate
CID 139693453
1-[4-(4-tridecoxyphenyl)phenyl]ethyl undecanoate
CID 139693507

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl tetradecanoate?
The IUPAC name of 1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl tetradecanoate (CID 139693438) is 1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl tetradecanoate.
What is the SMILES notation for 1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl tetradecanoate?
The canonical SMILES for 1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl tetradecanoate is CCCCCCCCCCCCCC(=O)OC(C)c1ccc(-c2ccccc2-c2ccc(OCCCCCC)cc2)cc1.
What is the InChIKey of 1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl tetradecanoate?
The InChIKey is WIJMDFDKPATEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56O3/c1-4-6-8-10-11-12-13-14-15-16-17-23-40(41)43-33(3)34-24-26-35(27-25-34)38-21-18-19-22-39(38)36-28-30-37(31-29-36)42-32-20-9-7-5-2/h18-19,21-22,24-31,33H,4-17,20,23,32H2,1-3H3.
What are the key properties of 1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl tetradecanoate?
1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl tetradecanoate has a molecular weight of 584.89 g/mol, XLogP of 12.28, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl tetradecanoate is sourced from PubChem (CID 139693438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).