1-[4-(2-phenylphenyl)phenyl]ethyl undecanoate

C31H38O2 — CID 139693617

IUPAC1-[4-(2-phenylphenyl)phenyl]ethyl undecanoate
SMILESCCCCCCCCCCC(=O)OC(C)c1ccc(-c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C31H38O2/c1-3-4-5-6-7-8-9-13-20-31(32)33-25(2)26-21-23-28(24-22-26)30-19-15-14-18-29(30)27-16-11-10-12-17-27/h10-12,14-19,21-25H,3-9,13,20H2,1-2H3
InChIKeyNFXTZCNMWZWZJL-UHFFFAOYSA-N
MW442.64 g/mol
LogP9.16
Rot. Bonds13

About 1-[4-(2-phenylphenyl)phenyl]ethyl undecanoate

1-[4-(2-phenylphenyl)phenyl]ethyl undecanoate (PubChem CID 139693617) has the molecular formula C31H38O2 and a molecular weight of 442.64 g/mol. Its IUPAC name is 1-[4-(2-phenylphenyl)phenyl]ethyl undecanoate.

Molecular Properties

Compound Name1-[4-(2-phenylphenyl)phenyl]ethyl undecanoate
PubChem CID139693617
Molecular FormulaC31H38O2
Molecular Weight442.64 g/mol
Exact Mass442.29
IUPAC Name1-[4-(2-phenylphenyl)phenyl]ethyl undecanoate
SMILESCCCCCCCCCCC(=O)OC(C)c1ccc(-c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C31H38O2/c1-3-4-5-6-7-8-9-13-20-31(32)33-25(2)26-21-23-28(24-22-26)30-19-15-14-18-29(30)27-16-11-10-12-17-27/h10-12,14-19,21-25H,3-9,13,20H2,1-2H3
InChIKeyNFXTZCNMWZWZJL-UHFFFAOYSA-N
XLogP9.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethoxyphenyl)phenyl]phenyl]ethyl tetradecanoate
CID 139693656
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-tetradecoxyphenyl)phenyl]phenyl]ethyl pentadecanoate
CID 139693861
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-(4-nonoxyphenyl)phenyl]phenyl]ethyl butanoate
CID 139693943
1-[4-[2-(4-undecoxyphenyl)phenyl]phenyl]ethyl butanoate
CID 139693602
4-(1-decanoyloxyethyl)benzoic acid
CID 14675895

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-phenylphenyl)phenyl]ethyl undecanoate?
The IUPAC name of 1-[4-(2-phenylphenyl)phenyl]ethyl undecanoate (CID 139693617) is 1-[4-(2-phenylphenyl)phenyl]ethyl undecanoate.
What is the SMILES notation for 1-[4-(2-phenylphenyl)phenyl]ethyl undecanoate?
The canonical SMILES for 1-[4-(2-phenylphenyl)phenyl]ethyl undecanoate is CCCCCCCCCCC(=O)OC(C)c1ccc(-c2ccccc2-c2ccccc2)cc1.
What is the InChIKey of 1-[4-(2-phenylphenyl)phenyl]ethyl undecanoate?
The InChIKey is NFXTZCNMWZWZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O2/c1-3-4-5-6-7-8-9-13-20-31(32)33-25(2)26-21-23-28(24-22-26)30-19-15-14-18-29(30)27-16-11-10-12-17-27/h10-12,14-19,21-25H,3-9,13,20H2,1-2H3.
What are the key properties of 1-[4-(2-phenylphenyl)phenyl]ethyl undecanoate?
1-[4-(2-phenylphenyl)phenyl]ethyl undecanoate has a molecular weight of 442.64 g/mol, XLogP of 9.16, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-phenylphenyl)phenyl]ethyl undecanoate is sourced from PubChem (CID 139693617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).