1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl pentanoate

C29H34O3 — CID 139693520

IUPAC1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl pentanoate
SMILESCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OC(=O)CCCC)cc2)cc1
InChIInChI=1S/C29H34O3/c1-4-6-12-29(30)32-22(3)23-13-15-24(16-14-23)27-10-8-9-11-28(27)25-17-19-26(20-18-25)31-21-7-5-2/h8-11,13-20,22H,4-7,12,21H2,1-3H3
InChIKeyDJUUDCJHWITKNI-UHFFFAOYSA-N
MW430.59 g/mol
LogP7.99
Rot. Bonds11

About 1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl pentanoate

1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl pentanoate (PubChem CID 139693520) has the molecular formula C29H34O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is 1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl pentanoate.

Molecular Properties

Compound Name1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl pentanoate
PubChem CID139693520
Molecular FormulaC29H34O3
Molecular Weight430.59 g/mol
Exact Mass430.25
IUPAC Name1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl pentanoate
SMILESCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OC(=O)CCCC)cc2)cc1
InChIInChI=1S/C29H34O3/c1-4-6-12-29(30)32-22(3)23-13-15-24(16-14-23)27-10-8-9-11-28(27)25-17-19-26(20-18-25)31-21-7-5-2/h8-11,13-20,22H,4-7,12,21H2,1-3H3
InChIKeyDJUUDCJHWITKNI-UHFFFAOYSA-N
XLogP7.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 57.99
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-butoxyphenyl)phenyl]phenyl]ethyl tetradecanoate
CID 139694248
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-hexoxyphenyl)phenyl]phenyl]ethyl tetradecanoate
CID 139693438
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-undecoxyphenyl)phenyl]phenyl]ethyl propanoate
CID 139693453
1-[4-(4-nonoxyphenyl)phenyl]ethyl pentanoate
CID 139693790

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl pentanoate?
The IUPAC name of 1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl pentanoate (CID 139693520) is 1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl pentanoate.
What is the SMILES notation for 1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl pentanoate?
The canonical SMILES for 1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl pentanoate is CCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OC(=O)CCCC)cc2)cc1.
What is the InChIKey of 1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl pentanoate?
The InChIKey is DJUUDCJHWITKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O3/c1-4-6-12-29(30)32-22(3)23-13-15-24(16-14-23)27-10-8-9-11-28(27)25-17-19-26(20-18-25)31-21-7-5-2/h8-11,13-20,22H,4-7,12,21H2,1-3H3.
What are the key properties of 1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl pentanoate?
1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl pentanoate has a molecular weight of 430.59 g/mol, XLogP of 7.99, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl pentanoate is sourced from PubChem (CID 139693520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).