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

C35H46O3 — CID 139694210

IUPAC1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl hexanoate
SMILESCCCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OC(=O)CCCCC)cc2)cc1
InChIInChI=1S/C35H46O3/c1-4-6-8-9-10-11-15-27-37-32-25-23-31(24-26-32)34-17-14-13-16-33(34)30-21-19-29(20-22-30)28(3)38-35(36)18-12-7-5-2/h13-14,16-17,19-26,28H,4-12,15,18,27H2,1-3H3
InChIKeyLSLJZGDNVFALQX-UHFFFAOYSA-N
MW514.75 g/mol
LogP10.33
Rot. Bonds17

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

1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl hexanoate (PubChem CID 139694210) has the molecular formula C35H46O3 and a molecular weight of 514.75 g/mol. Its IUPAC name is 1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl hexanoate.

Molecular Properties

Compound Name1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl hexanoate
PubChem CID139694210
Molecular FormulaC35H46O3
Molecular Weight514.75 g/mol
Exact Mass514.34
IUPAC Name1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl hexanoate
SMILESCCCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OC(=O)CCCCC)cc2)cc1
InChIInChI=1S/C35H46O3/c1-4-6-8-9-10-11-15-27-37-32-25-23-31(24-26-32)34-17-14-13-16-33(34)30-21-19-29(20-22-30)28(3)38-35(36)18-12-7-5-2/h13-14,16-17,19-26,28H,4-12,15,18,27H2,1-3H3
InChIKeyLSLJZGDNVFALQX-UHFFFAOYSA-N
XLogP10.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.75
LogP ≤ 510.33
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-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 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-nonoxyphenyl)phenyl]phenyl]ethyl hexanoate?
The IUPAC name of 1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl hexanoate (CID 139694210) is 1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl hexanoate.
What is the SMILES notation for 1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl hexanoate?
The canonical SMILES for 1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl hexanoate is CCCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OC(=O)CCCCC)cc2)cc1.
What is the InChIKey of 1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl hexanoate?
The InChIKey is LSLJZGDNVFALQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O3/c1-4-6-8-9-10-11-15-27-37-32-25-23-31(24-26-32)34-17-14-13-16-33(34)30-21-19-29(20-22-30)28(3)38-35(36)18-12-7-5-2/h13-14,16-17,19-26,28H,4-12,15,18,27H2,1-3H3.
What are the key properties of 1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl hexanoate?
1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl hexanoate has a molecular weight of 514.75 g/mol, XLogP of 10.33, 17 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 hexanoate is sourced from PubChem (CID 139694210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).