1-[4-[2-(4-undecoxyphenyl)phenyl]phenyl]ethyl propanoate

C34H44O3 — CID 139693453

IUPAC1-[4-[2-(4-undecoxyphenyl)phenyl]phenyl]ethyl propanoate
SMILESCCCCCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OC(=O)CC)cc2)cc1
InChIInChI=1S/C34H44O3/c1-4-6-7-8-9-10-11-12-15-26-36-31-24-22-30(23-25-31)33-17-14-13-16-32(33)29-20-18-28(19-21-29)27(3)37-34(35)5-2/h13-14,16-25,27H,4-12,15,26H2,1-3H3
InChIKeyKDCNZBQEKFAGGD-UHFFFAOYSA-N
MW500.72 g/mol
LogP9.94
Rot. Bonds16

About 1-[4-[2-(4-undecoxyphenyl)phenyl]phenyl]ethyl propanoate

1-[4-[2-(4-undecoxyphenyl)phenyl]phenyl]ethyl propanoate (PubChem CID 139693453) has the molecular formula C34H44O3 and a molecular weight of 500.72 g/mol. Its IUPAC name is 1-[4-[2-(4-undecoxyphenyl)phenyl]phenyl]ethyl propanoate.

Molecular Properties

Compound Name1-[4-[2-(4-undecoxyphenyl)phenyl]phenyl]ethyl propanoate
PubChem CID139693453
Molecular FormulaC34H44O3
Molecular Weight500.72 g/mol
Exact Mass500.33
IUPAC Name1-[4-[2-(4-undecoxyphenyl)phenyl]phenyl]ethyl propanoate
SMILESCCCCCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OC(=O)CC)cc2)cc1
InChIInChI=1S/C34H44O3/c1-4-6-7-8-9-10-11-12-15-26-36-31-24-22-30(23-25-31)33-17-14-13-16-32(33)29-20-18-28(19-21-29)27(3)37-34(35)5-2/h13-14,16-25,27H,4-12,15,26H2,1-3H3
InChIKeyKDCNZBQEKFAGGD-UHFFFAOYSA-N
XLogP9.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 59.94
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-undecoxyphenyl)phenyl]phenyl]ethyl butanoate
CID 139693602
1-[4-[2-(4-octoxyphenyl)phenyl]phenyl]ethyl nonanoate
CID 139693777
1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl butanoate
CID 139693943
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-butoxyphenyl)phenyl]phenyl]ethyl pentanoate
CID 139693520
1-[4-[2-(4-ethoxyphenyl)phenyl]phenyl]ethyl propanoate
CID 139693551
1-[4-[2-(4-ethoxyphenyl)phenyl]phenyl]ethyl tetradecanoate
CID 139693656

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-undecoxyphenyl)phenyl]phenyl]ethyl propanoate?
The IUPAC name of 1-[4-[2-(4-undecoxyphenyl)phenyl]phenyl]ethyl propanoate (CID 139693453) is 1-[4-[2-(4-undecoxyphenyl)phenyl]phenyl]ethyl propanoate.
What is the SMILES notation for 1-[4-[2-(4-undecoxyphenyl)phenyl]phenyl]ethyl propanoate?
The canonical SMILES for 1-[4-[2-(4-undecoxyphenyl)phenyl]phenyl]ethyl propanoate is CCCCCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OC(=O)CC)cc2)cc1.
What is the InChIKey of 1-[4-[2-(4-undecoxyphenyl)phenyl]phenyl]ethyl propanoate?
The InChIKey is KDCNZBQEKFAGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44O3/c1-4-6-7-8-9-10-11-12-15-26-36-31-24-22-30(23-25-31)33-17-14-13-16-32(33)29-20-18-28(19-21-29)27(3)37-34(35)5-2/h13-14,16-25,27H,4-12,15,26H2,1-3H3.
What are the key properties of 1-[4-[2-(4-undecoxyphenyl)phenyl]phenyl]ethyl propanoate?
1-[4-[2-(4-undecoxyphenyl)phenyl]phenyl]ethyl propanoate has a molecular weight of 500.72 g/mol, XLogP of 9.94, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-undecoxyphenyl)phenyl]phenyl]ethyl propanoate is sourced from PubChem (CID 139693453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).