4-[2-[4-[(Z,5Z)-5-ethylidenenon-6-enyl]phenyl]ethyl]-4-(2-fluoroethyl)-2-methyl-5H-1,3-oxazole

C25H36FNO — CID 143349374

IUPAC4-[2-[4-[(Z,5Z)-5-ethylidenenon-6-enyl]phenyl]ethyl]-4-(2-fluoroethyl)-2-methyl-5H-1,3-oxazole
SMILESC/C=C(\C=C/CC)CCCCc1ccc(CCC2(CCF)COC(C)=N2)cc1
InChIInChI=1S/C25H36FNO/c1-4-6-9-22(5-2)10-7-8-11-23-12-14-24(15-13-23)16-17-25(18-19-26)20-28-21(3)27-25/h5-6,9,12-15H,4,7-8,10-11,16-20H2,1-3H3/b9-6-,22-5+
InChIKeyHQRZFQXKBOJEHM-QKNRFVDZSA-N
MW385.57 g/mol
LogP6.79
Rot. Bonds12

About 4-[2-[4-[(Z,5Z)-5-ethylidenenon-6-enyl]phenyl]ethyl]-4-(2-fluoroethyl)-2-methyl-5H-1,3-oxazole

4-[2-[4-[(Z,5Z)-5-ethylidenenon-6-enyl]phenyl]ethyl]-4-(2-fluoroethyl)-2-methyl-5H-1,3-oxazole (PubChem CID 143349374) has the molecular formula C25H36FNO and a molecular weight of 385.57 g/mol. Its IUPAC name is 4-[2-[4-[(Z,5Z)-5-ethylidenenon-6-enyl]phenyl]ethyl]-4-(2-fluoroethyl)-2-methyl-5H-1,3-oxazole.

Molecular Properties

Compound Name4-[2-[4-[(Z,5Z)-5-ethylidenenon-6-enyl]phenyl]ethyl]-4-(2-fluoroethyl)-2-methyl-5H-1,3-oxazole
PubChem CID143349374
Molecular FormulaC25H36FNO
Molecular Weight385.57 g/mol
Exact Mass385.28
IUPAC Name4-[2-[4-[(Z,5Z)-5-ethylidenenon-6-enyl]phenyl]ethyl]-4-(2-fluoroethyl)-2-methyl-5H-1,3-oxazole
SMILESC/C=C(\C=C/CC)CCCCc1ccc(CCC2(CCF)COC(C)=N2)cc1
InChIInChI=1S/C25H36FNO/c1-4-6-9-22(5-2)10-7-8-11-23-12-14-24(15-13-23)16-17-25(18-19-26)20-28-21(3)27-25/h5-6,9,12-15H,4,7-8,10-11,16-20H2,1-3H3/b9-6-,22-5+
InChIKeyHQRZFQXKBOJEHM-QKNRFVDZSA-N
XLogP6.79
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.57
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4,4-Dimethyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole
CID 293675
4,5-Dihydro-2-methyl-4-[2-(4-octylphenyl)ethyl]-4-oxazolemethanol
CID 71316181
2-[1-(3-fluoro-4-phenylphenyl)ethyl]-4,4-dimethyl-5H-1,3-oxazole
CID 20154043
2-[1-(2,2',4'-Trifluoro-4-biphenylyl)ethyl]-4,4-dimethyl-2-oxazoline
CID 21406752
4-[3-(4-Fluorophenyl)pentyl]-2-methyl-4,5-dihydro-1,3-oxazole
CID 91327565
2-ethyl-N-(7-methoxy-5-methylheptyl)-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]cyclohepta-3,5-dien-1-imine
CID 123348548
(4S)-4-[(2,6-difluorophenyl)methyl]-2-methyl-4,5-dihydro-1,3-oxazole
CID 135295868
ditert-butyl [4-[2-[2-fluoro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphite
CID 143349420
(4R)-4-(2-fluorophenyl)-4-methyl-2-propyl-5H-1,3-oxazole
CID 143728749
4-(2-fluorophenyl)-4-methyl-2-propyl-5H-1,3-oxazole
CID 143728820
4-(4-fluorophenyl)-4-methyl-2-propyl-5H-1,3-oxazole
CID 143728827
4-[2-(4-fluorophenyl)ethyl]-4-methyl-5H-1,3-oxazole
CID 150814139

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(Z,5Z)-5-ethylidenenon-6-enyl]phenyl]ethyl]-4-(2-fluoroethyl)-2-methyl-5H-1,3-oxazole?
The IUPAC name of 4-[2-[4-[(Z,5Z)-5-ethylidenenon-6-enyl]phenyl]ethyl]-4-(2-fluoroethyl)-2-methyl-5H-1,3-oxazole (CID 143349374) is 4-[2-[4-[(Z,5Z)-5-ethylidenenon-6-enyl]phenyl]ethyl]-4-(2-fluoroethyl)-2-methyl-5H-1,3-oxazole.
What is the SMILES notation for 4-[2-[4-[(Z,5Z)-5-ethylidenenon-6-enyl]phenyl]ethyl]-4-(2-fluoroethyl)-2-methyl-5H-1,3-oxazole?
The canonical SMILES for 4-[2-[4-[(Z,5Z)-5-ethylidenenon-6-enyl]phenyl]ethyl]-4-(2-fluoroethyl)-2-methyl-5H-1,3-oxazole is C/C=C(\C=C/CC)CCCCc1ccc(CCC2(CCF)COC(C)=N2)cc1.
What is the InChIKey of 4-[2-[4-[(Z,5Z)-5-ethylidenenon-6-enyl]phenyl]ethyl]-4-(2-fluoroethyl)-2-methyl-5H-1,3-oxazole?
The InChIKey is HQRZFQXKBOJEHM-QKNRFVDZSA-N. The full InChI is InChI=1S/C25H36FNO/c1-4-6-9-22(5-2)10-7-8-11-23-12-14-24(15-13-23)16-17-25(18-19-26)20-28-21(3)27-25/h5-6,9,12-15H,4,7-8,10-11,16-20H2,1-3H3/b9-6-,22-5+.
What are the key properties of 4-[2-[4-[(Z,5Z)-5-ethylidenenon-6-enyl]phenyl]ethyl]-4-(2-fluoroethyl)-2-methyl-5H-1,3-oxazole?
4-[2-[4-[(Z,5Z)-5-ethylidenenon-6-enyl]phenyl]ethyl]-4-(2-fluoroethyl)-2-methyl-5H-1,3-oxazole has a molecular weight of 385.57 g/mol, XLogP of 6.79, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(Z,5Z)-5-ethylidenenon-6-enyl]phenyl]ethyl]-4-(2-fluoroethyl)-2-methyl-5H-1,3-oxazole is sourced from PubChem (CID 143349374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).