[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C21H18FNO6 — CID 8972210

IUPAC[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOc1cc(C(=O)OCc2noc(-c3ccc(F)cc3)c2C)cc2c1OCCO2
InChIInChI=1S/C21H18FNO6/c1-12-16(23-29-19(12)13-3-5-15(22)6-4-13)11-28-21(24)14-9-17(25-2)20-18(10-14)26-7-8-27-20/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyGJQOLUHHDWERLT-UHFFFAOYSA-N
MW399.37 g/mol
LogP3.93
Rot. Bonds5

About [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 8972210) has the molecular formula C21H18FNO6 and a molecular weight of 399.37 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID8972210
Molecular FormulaC21H18FNO6
Molecular Weight399.37 g/mol
Exact Mass399.11
IUPAC Name[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOc1cc(C(=O)OCc2noc(-c3ccc(F)cc3)c2C)cc2c1OCCO2
InChIInChI=1S/C21H18FNO6/c1-12-16(23-29-19(12)13-3-5-15(22)6-4-13)11-28-21(24)14-9-17(25-2)20-18(10-14)26-7-8-27-20/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyGJQOLUHHDWERLT-UHFFFAOYSA-N
XLogP3.93
TPSA80.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8782282
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 3-chlorobenzoate
CID 8648003
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 3-(trifluoromethyl)benzoate
CID 8648020
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9066972
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067200
(2-chloro-6-fluorophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9066853
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(1,3-dithiolan-2-yl)benzoate
CID 8879863
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067203
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(propan-2-yloxymethyl)benzoate
CID 8975152
(2-bromophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067189
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 3-(2-oxopyrrolidin-1-yl)benzoate
CID 9124039
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 8950324

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 8972210) is [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is COc1cc(C(=O)OCc2noc(-c3ccc(F)cc3)c2C)cc2c1OCCO2.
What is the InChIKey of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is GJQOLUHHDWERLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO6/c1-12-16(23-29-19(12)13-3-5-15(22)6-4-13)11-28-21(24)14-9-17(25-2)20-18(10-14)26-7-8-27-20/h3-6,9-10H,7-8,11H2,1-2H3.
What are the key properties of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 399.37 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 8972210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).