1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl butanoate

C33H42O3 — CID 139693943

IUPAC1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl butanoate
SMILESCCCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OC(=O)CCC)cc2)cc1
InChIInChI=1S/C33H42O3/c1-4-6-7-8-9-10-13-25-35-30-23-21-29(22-24-30)32-16-12-11-15-31(32)28-19-17-27(18-20-28)26(3)36-33(34)14-5-2/h11-12,15-24,26H,4-10,13-14,25H2,1-3H3
InChIKeyIULWAFUBVRQIIH-UHFFFAOYSA-N
MW486.70 g/mol
LogP9.55
Rot. Bonds15

About 1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl butanoate

1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl butanoate (PubChem CID 139693943) has the molecular formula C33H42O3 and a molecular weight of 486.70 g/mol. Its IUPAC name is 1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl butanoate.

Molecular Properties

Compound Name1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl butanoate
PubChem CID139693943
Molecular FormulaC33H42O3
Molecular Weight486.70 g/mol
Exact Mass486.31
IUPAC Name1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl butanoate
SMILESCCCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OC(=O)CCC)cc2)cc1
InChIInChI=1S/C33H42O3/c1-4-6-7-8-9-10-13-25-35-30-23-21-29(22-24-30)32-16-12-11-15-31(32)28-19-17-27(18-20-28)26(3)36-33(34)14-5-2/h11-12,15-24,26H,4-10,13-14,25H2,1-3H3
InChIKeyIULWAFUBVRQIIH-UHFFFAOYSA-N
XLogP9.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 59.55
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-undecoxyphenyl)phenyl]phenyl]ethyl butanoate
CID 139693602
1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl hexanoate
CID 139694210
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-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-undecoxyphenyl)phenyl]phenyl]ethyl propanoate
CID 139693453
1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl pentanoate
CID 139693520
1-[4-[2-(4-ethoxyphenyl)phenyl]phenyl]ethyl tetradecanoate
CID 139693656
1-[4-(4-pentoxyphenyl)phenyl]ethyl dodecanoate
CID 139693483

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl butanoate?
The IUPAC name of 1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl butanoate (CID 139693943) is 1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl butanoate.
What is the SMILES notation for 1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl butanoate?
The canonical SMILES for 1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl butanoate is CCCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OC(=O)CCC)cc2)cc1.
What is the InChIKey of 1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl butanoate?
The InChIKey is IULWAFUBVRQIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O3/c1-4-6-7-8-9-10-13-25-35-30-23-21-29(22-24-30)32-16-12-11-15-31(32)28-19-17-27(18-20-28)26(3)36-33(34)14-5-2/h11-12,15-24,26H,4-10,13-14,25H2,1-3H3.
What are the key properties of 1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl butanoate?
1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl butanoate has a molecular weight of 486.70 g/mol, XLogP of 9.55, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl butanoate is sourced from PubChem (CID 139693943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).