1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl pentadecanoate

C49H74O3 — CID 139693861

IUPAC1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl pentadecanoate
SMILESCCCCCCCCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OC(=O)CCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C49H74O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-32-49(50)52-42(3)43-33-35-44(36-34-43)47-30-27-28-31-48(47)45-37-39-46(40-38-45)51-41-29-25-23-21-19-17-15-13-11-9-7-5-2/h27-28,30-31,33-40,42H,4-26,29,32,41H2,1-3H3
InChIKeyNMEPNAVIJDWVIR-UHFFFAOYSA-N
MW711.13 g/mol
LogP15.80
Rot. Bonds31

About 1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl pentadecanoate

1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl pentadecanoate (PubChem CID 139693861) has the molecular formula C49H74O3 and a molecular weight of 711.13 g/mol. Its IUPAC name is 1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl pentadecanoate.

Molecular Properties

Compound Name1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl pentadecanoate
PubChem CID139693861
Molecular FormulaC49H74O3
Molecular Weight711.13 g/mol
Exact Mass710.56
IUPAC Name1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl pentadecanoate
SMILESCCCCCCCCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OC(=O)CCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C49H74O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-32-49(50)52-42(3)43-33-35-44(36-34-43)47-30-27-28-31-48(47)45-37-39-46(40-38-45)51-41-29-25-23-21-19-17-15-13-11-9-7-5-2/h27-28,30-31,33-40,42H,4-26,29,32,41H2,1-3H3
InChIKeyNMEPNAVIJDWVIR-UHFFFAOYSA-N
XLogP15.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.13
LogP ≤ 515.80
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 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 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-pentoxyphenyl)phenyl]ethyl dodecanoate
CID 139693483

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl pentadecanoate?
The IUPAC name of 1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl pentadecanoate (CID 139693861) is 1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl pentadecanoate.
What is the SMILES notation for 1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl pentadecanoate?
The canonical SMILES for 1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl pentadecanoate is CCCCCCCCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OC(=O)CCCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl pentadecanoate?
The InChIKey is NMEPNAVIJDWVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H74O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-32-49(50)52-42(3)43-33-35-44(36-34-43)47-30-27-28-31-48(47)45-37-39-46(40-38-45)51-41-29-25-23-21-19-17-15-13-11-9-7-5-2/h27-28,30-31,33-40,42H,4-26,29,32,41H2,1-3H3.
What are the key properties of 1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl pentadecanoate?
1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl pentadecanoate has a molecular weight of 711.13 g/mol, XLogP of 15.80, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl pentadecanoate is sourced from PubChem (CID 139693861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).