methyl 4-[4-[(1S)-5,5,6,6,6-pentafluoro-1-phenoxycarbonyloxyhexyl]phenyl]butanoate

C24H25F5O5 — CID 139851663

IUPACmethyl 4-[4-[(1S)-5,5,6,6,6-pentafluoro-1-phenoxycarbonyloxyhexyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc([C@H](CCCC(F)(F)C(F)(F)F)OC(=O)Oc2ccccc2)cc1
InChIInChI=1S/C24H25F5O5/c1-32-21(30)11-5-7-17-12-14-18(15-13-17)20(10-6-16-23(25,26)24(27,28)29)34-22(31)33-19-8-3-2-4-9-19/h2-4,8-9,12-15,20H,5-7,10-11,16H2,1H3/t20-/m0/s1
InChIKeySQOXRTRHNRWAHB-FQEVSTJZSA-N
MW488.45 g/mol
LogP6.81
Rot. Bonds11

About methyl 4-[4-[(1S)-5,5,6,6,6-pentafluoro-1-phenoxycarbonyloxyhexyl]phenyl]butanoate

methyl 4-[4-[(1S)-5,5,6,6,6-pentafluoro-1-phenoxycarbonyloxyhexyl]phenyl]butanoate (PubChem CID 139851663) has the molecular formula C24H25F5O5 and a molecular weight of 488.45 g/mol. Its IUPAC name is methyl 4-[4-[(1S)-5,5,6,6,6-pentafluoro-1-phenoxycarbonyloxyhexyl]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[(1S)-5,5,6,6,6-pentafluoro-1-phenoxycarbonyloxyhexyl]phenyl]butanoate
PubChem CID139851663
Molecular FormulaC24H25F5O5
Molecular Weight488.45 g/mol
Exact Mass488.16
IUPAC Namemethyl 4-[4-[(1S)-5,5,6,6,6-pentafluoro-1-phenoxycarbonyloxyhexyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc([C@H](CCCC(F)(F)C(F)(F)F)OC(=O)Oc2ccccc2)cc1
InChIInChI=1S/C24H25F5O5/c1-32-21(30)11-5-7-17-12-14-18(15-13-17)20(10-6-16-23(25,26)24(27,28)29)34-22(31)33-19-8-3-2-4-9-19/h2-4,8-9,12-15,20H,5-7,10-11,16H2,1H3/t20-/m0/s1
InChIKeySQOXRTRHNRWAHB-FQEVSTJZSA-N
XLogP6.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.45
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze methyl 4-[4-[(1S)-5,5,6,6,6-pentafluoro-1-phenoxycarbonyloxyhexyl]phenyl]butanoate with MolForge

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Related Compounds

methyl 4-[4-[(R)-amino(phenyl)methyl]phenyl]butanoate
CID 10589054
methyl 4-[4-(1-hydroxy-6,6-dimethylheptyl)phenyl]butanoate
CID 10734491
phenyl 5-phenylpentanoate
CID 10944973
methyl 4-[4-[(R)-azido(phenyl)methyl]phenyl]butanoate
CID 10733679
methyl 4-[4-(1-chlorobutyl)phenyl]butanoate
CID 10588009
formic acid;phenyl 4-phenylbutanoate
CID 70492478
methyl 4-[4-(1-chloropentyl)phenyl]butanoate
CID 10826801
methyl 4-(4-fluoro-3-phenoxyphenyl)butanoate
CID 150135778
methyl 3-[4-[3-[4-(1-hydroxy-4-phenylbutyl)phenoxy]propoxy]phenyl]propanoate
CID 54295592
methyl 8-methoxy-8-phenyloctanoate
CID 170851952
methyl 11,11,12,12,12-pentafluorododecanoate
CID 11324149
(2-tert-butylsulfanyl-1-phenylethyl) phenyl carbonate
CID 10426786

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(1S)-5,5,6,6,6-pentafluoro-1-phenoxycarbonyloxyhexyl]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[(1S)-5,5,6,6,6-pentafluoro-1-phenoxycarbonyloxyhexyl]phenyl]butanoate (CID 139851663) is methyl 4-[4-[(1S)-5,5,6,6,6-pentafluoro-1-phenoxycarbonyloxyhexyl]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[(1S)-5,5,6,6,6-pentafluoro-1-phenoxycarbonyloxyhexyl]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[(1S)-5,5,6,6,6-pentafluoro-1-phenoxycarbonyloxyhexyl]phenyl]butanoate is COC(=O)CCCc1ccc([C@H](CCCC(F)(F)C(F)(F)F)OC(=O)Oc2ccccc2)cc1.
What is the InChIKey of methyl 4-[4-[(1S)-5,5,6,6,6-pentafluoro-1-phenoxycarbonyloxyhexyl]phenyl]butanoate?
The InChIKey is SQOXRTRHNRWAHB-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25F5O5/c1-32-21(30)11-5-7-17-12-14-18(15-13-17)20(10-6-16-23(25,26)24(27,28)29)34-22(31)33-19-8-3-2-4-9-19/h2-4,8-9,12-15,20H,5-7,10-11,16H2,1H3/t20-/m0/s1.
What are the key properties of methyl 4-[4-[(1S)-5,5,6,6,6-pentafluoro-1-phenoxycarbonyloxyhexyl]phenyl]butanoate?
methyl 4-[4-[(1S)-5,5,6,6,6-pentafluoro-1-phenoxycarbonyloxyhexyl]phenyl]butanoate has a molecular weight of 488.45 g/mol, XLogP of 6.81, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(1S)-5,5,6,6,6-pentafluoro-1-phenoxycarbonyloxyhexyl]phenyl]butanoate is sourced from PubChem (CID 139851663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).