methyl 3-[6-[2,4-bis(trifluoromethyl)phenyl]hex-5-enyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate

C22H23F6NO5 — CID 54189196

IUPACmethyl 3-[6-[2,4-bis(trifluoromethyl)phenyl]hex-5-enyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)CC1(C(=O)OC)CC(CCCCC=Cc2ccc(C(F)(F)F)cc2C(F)(F)F)=NO1
InChIInChI=1S/C22H23F6NO5/c1-32-18(30)13-20(19(31)33-2)12-16(29-34-20)8-6-4-3-5-7-14-9-10-15(21(23,24)25)11-17(14)22(26,27)28/h5,7,9-11H,3-4,6,8,12-13H2,1-2H3
InChIKeyPHHRIDVUJKUQTH-UHFFFAOYSA-N
MW495.42 g/mol
LogP5.55
Rot. Bonds9

About methyl 3-[6-[2,4-bis(trifluoromethyl)phenyl]hex-5-enyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate

methyl 3-[6-[2,4-bis(trifluoromethyl)phenyl]hex-5-enyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate (PubChem CID 54189196) has the molecular formula C22H23F6NO5 and a molecular weight of 495.42 g/mol. Its IUPAC name is methyl 3-[6-[2,4-bis(trifluoromethyl)phenyl]hex-5-enyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[6-[2,4-bis(trifluoromethyl)phenyl]hex-5-enyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate
PubChem CID54189196
Molecular FormulaC22H23F6NO5
Molecular Weight495.42 g/mol
Exact Mass495.15
IUPAC Namemethyl 3-[6-[2,4-bis(trifluoromethyl)phenyl]hex-5-enyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)CC1(C(=O)OC)CC(CCCCC=Cc2ccc(C(F)(F)F)cc2C(F)(F)F)=NO1
InChIInChI=1S/C22H23F6NO5/c1-32-18(30)13-20(19(31)33-2)12-16(29-34-20)8-6-4-3-5-7-14-9-10-15(21(23,24)25)11-17(14)22(26,27)28/h5,7,9-11H,3-4,6,8,12-13H2,1-2H3
InChIKeyPHHRIDVUJKUQTH-UHFFFAOYSA-N
XLogP5.55
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.42
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[2,4-bis(trifluoromethyl)phenyl]hex-5-enyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-[6-[2,4-bis(trifluoromethyl)phenyl]hex-5-enyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate (CID 54189196) is methyl 3-[6-[2,4-bis(trifluoromethyl)phenyl]hex-5-enyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-[6-[2,4-bis(trifluoromethyl)phenyl]hex-5-enyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-[6-[2,4-bis(trifluoromethyl)phenyl]hex-5-enyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate is COC(=O)CC1(C(=O)OC)CC(CCCCC=Cc2ccc(C(F)(F)F)cc2C(F)(F)F)=NO1.
What is the InChIKey of methyl 3-[6-[2,4-bis(trifluoromethyl)phenyl]hex-5-enyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate?
The InChIKey is PHHRIDVUJKUQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6NO5/c1-32-18(30)13-20(19(31)33-2)12-16(29-34-20)8-6-4-3-5-7-14-9-10-15(21(23,24)25)11-17(14)22(26,27)28/h5,7,9-11H,3-4,6,8,12-13H2,1-2H3.
What are the key properties of methyl 3-[6-[2,4-bis(trifluoromethyl)phenyl]hex-5-enyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate?
methyl 3-[6-[2,4-bis(trifluoromethyl)phenyl]hex-5-enyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate has a molecular weight of 495.42 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[2,4-bis(trifluoromethyl)phenyl]hex-5-enyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 54189196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).