(2,3,4,5,6-pentafluorophenyl)methyl 4-(5-methyl-1,2-oxazol-3-yl)butanoate

C15H12F5NO3 — CID 602291

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl 4-(5-methyl-1,2-oxazol-3-yl)butanoate
SMILESCc1cc(CCCC(=O)OCc2c(F)c(F)c(F)c(F)c2F)no1
InChIInChI=1S/C15H12F5NO3/c1-7-5-8(21-24-7)3-2-4-10(22)23-6-9-11(16)13(18)15(20)14(19)12(9)17/h5H,2-4,6H2,1H3
InChIKeyWPGYRONTDMJFGT-UHFFFAOYSA-N
MW349.26 g/mol
LogP3.74
Rot. Bonds6

About (2,3,4,5,6-pentafluorophenyl)methyl 4-(5-methyl-1,2-oxazol-3-yl)butanoate

(2,3,4,5,6-pentafluorophenyl)methyl 4-(5-methyl-1,2-oxazol-3-yl)butanoate (PubChem CID 602291) has the molecular formula C15H12F5NO3 and a molecular weight of 349.26 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl 4-(5-methyl-1,2-oxazol-3-yl)butanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl 4-(5-methyl-1,2-oxazol-3-yl)butanoate
PubChem CID602291
Molecular FormulaC15H12F5NO3
Molecular Weight349.26 g/mol
Exact Mass349.07
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl 4-(5-methyl-1,2-oxazol-3-yl)butanoate
SMILESCc1cc(CCCC(=O)OCc2c(F)c(F)c(F)c(F)c2F)no1
InChIInChI=1S/C15H12F5NO3/c1-7-5-8(21-24-7)3-2-4-10(22)23-6-9-11(16)13(18)15(20)14(19)12(9)17/h5H,2-4,6H2,1H3
InChIKeyWPGYRONTDMJFGT-UHFFFAOYSA-N
XLogP3.74
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-(5-methyl-1,2-oxazol-3-yl)butan-2-one
CID 82416948
bis[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate
CID 13186666
(2,3,4,5,6-pentafluorophenyl)methyl butanoate
CID 14205588
3-(5-methyl-1,2-oxazol-3-yl)propan-1-amine
CID 18071348
4-(5-methyl-1,2-oxazol-3-yl)-2-oxobutanoic acid
CID 82407404
3-butyl-5-methyl-1,2-oxazole
CID 19872036
(5-methyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 166193298
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl pentanoate
CID 174257779
1-O-heptyl 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] decanedioate
CID 91727752
10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 1-O-tetradecyl decanedioate
CID 91743947
5-methyl-3-(4-methylpentyl)-1,2-oxazole
CID 58970609
(5-methyl-1,2-oxazol-3-yl)methyl 3-fluoro-4-methylbenzoate
CID 52515134

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 4-(5-methyl-1,2-oxazol-3-yl)butanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 4-(5-methyl-1,2-oxazol-3-yl)butanoate (CID 602291) is (2,3,4,5,6-pentafluorophenyl)methyl 4-(5-methyl-1,2-oxazol-3-yl)butanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl 4-(5-methyl-1,2-oxazol-3-yl)butanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl 4-(5-methyl-1,2-oxazol-3-yl)butanoate is Cc1cc(CCCC(=O)OCc2c(F)c(F)c(F)c(F)c2F)no1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl 4-(5-methyl-1,2-oxazol-3-yl)butanoate?
The InChIKey is WPGYRONTDMJFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F5NO3/c1-7-5-8(21-24-7)3-2-4-10(22)23-6-9-11(16)13(18)15(20)14(19)12(9)17/h5H,2-4,6H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl 4-(5-methyl-1,2-oxazol-3-yl)butanoate?
(2,3,4,5,6-pentafluorophenyl)methyl 4-(5-methyl-1,2-oxazol-3-yl)butanoate has a molecular weight of 349.26 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)methyl 4-(5-methyl-1,2-oxazol-3-yl)butanoate is sourced from PubChem (CID 602291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).