1-[4-[2-(4-octoxyphenyl)phenyl]phenyl]ethyl nonanoate

C37H50O3 — CID 139693777

IUPAC1-[4-[2-(4-octoxyphenyl)phenyl]phenyl]ethyl nonanoate
SMILESCCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OC(=O)CCCCCCCC)cc2)cc1
InChIInChI=1S/C37H50O3/c1-4-6-8-10-12-14-20-37(38)40-30(3)31-21-23-32(24-22-31)35-18-15-16-19-36(35)33-25-27-34(28-26-33)39-29-17-13-11-9-7-5-2/h15-16,18-19,21-28,30H,4-14,17,20,29H2,1-3H3
InChIKeyDGRFVVQCDCTWAI-UHFFFAOYSA-N
MW542.80 g/mol
LogP11.11
Rot. Bonds19

About 1-[4-[2-(4-octoxyphenyl)phenyl]phenyl]ethyl nonanoate

1-[4-[2-(4-octoxyphenyl)phenyl]phenyl]ethyl nonanoate (PubChem CID 139693777) has the molecular formula C37H50O3 and a molecular weight of 542.80 g/mol. Its IUPAC name is 1-[4-[2-(4-octoxyphenyl)phenyl]phenyl]ethyl nonanoate.

Molecular Properties

Compound Name1-[4-[2-(4-octoxyphenyl)phenyl]phenyl]ethyl nonanoate
PubChem CID139693777
Molecular FormulaC37H50O3
Molecular Weight542.80 g/mol
Exact Mass542.38
IUPAC Name1-[4-[2-(4-octoxyphenyl)phenyl]phenyl]ethyl nonanoate
SMILESCCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OC(=O)CCCCCCCC)cc2)cc1
InChIInChI=1S/C37H50O3/c1-4-6-8-10-12-14-20-37(38)40-30(3)31-21-23-32(24-22-31)35-18-15-16-19-36(35)33-25-27-34(28-26-33)39-29-17-13-11-9-7-5-2/h15-16,18-19,21-28,30H,4-14,17,20,29H2,1-3H3
InChIKeyDGRFVVQCDCTWAI-UHFFFAOYSA-N
XLogP11.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.80
LogP ≤ 511.11
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-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-undecoxyphenyl)phenyl]phenyl]ethyl butanoate
CID 139693602
1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl butanoate
CID 139693943
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-octoxyphenyl)phenyl]phenyl]ethyl nonanoate?
The IUPAC name of 1-[4-[2-(4-octoxyphenyl)phenyl]phenyl]ethyl nonanoate (CID 139693777) is 1-[4-[2-(4-octoxyphenyl)phenyl]phenyl]ethyl nonanoate.
What is the SMILES notation for 1-[4-[2-(4-octoxyphenyl)phenyl]phenyl]ethyl nonanoate?
The canonical SMILES for 1-[4-[2-(4-octoxyphenyl)phenyl]phenyl]ethyl nonanoate is CCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OC(=O)CCCCCCCC)cc2)cc1.
What is the InChIKey of 1-[4-[2-(4-octoxyphenyl)phenyl]phenyl]ethyl nonanoate?
The InChIKey is DGRFVVQCDCTWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50O3/c1-4-6-8-10-12-14-20-37(38)40-30(3)31-21-23-32(24-22-31)35-18-15-16-19-36(35)33-25-27-34(28-26-33)39-29-17-13-11-9-7-5-2/h15-16,18-19,21-28,30H,4-14,17,20,29H2,1-3H3.
What are the key properties of 1-[4-[2-(4-octoxyphenyl)phenyl]phenyl]ethyl nonanoate?
1-[4-[2-(4-octoxyphenyl)phenyl]phenyl]ethyl nonanoate has a molecular weight of 542.80 g/mol, XLogP of 11.11, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-octoxyphenyl)phenyl]phenyl]ethyl nonanoate is sourced from PubChem (CID 139693777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).