1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate

C20H17N3O5 — CID 55392975

IUPAC1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate
SMILESCc1ccc(-c2nnc(C(C)OC(=O)c3ccc4c(c3)OCC(=O)N4)o2)cc1
InChIInChI=1S/C20H17N3O5/c1-11-3-5-13(6-4-11)19-23-22-18(28-19)12(2)27-20(25)14-7-8-15-16(9-14)26-10-17(24)21-15/h3-9,12H,10H2,1-2H3,(H,21,24)
InChIKeyPWBHPMSGLAMXAC-UHFFFAOYSA-N
MW379.37 g/mol
LogP3.29
Rot. Bonds4

About 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate

1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate (PubChem CID 55392975) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate.

Molecular Properties

Compound Name1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate
PubChem CID55392975
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate
SMILESCc1ccc(-c2nnc(C(C)OC(=O)c3ccc4c(c3)OCC(=O)N4)o2)cc1
InChIInChI=1S/C20H17N3O5/c1-11-3-5-13(6-4-11)19-23-22-18(28-19)12(2)27-20(25)14-7-8-15-16(9-14)26-10-17(24)21-15/h3-9,12H,10H2,1-2H3,(H,21,24)
InChIKeyPWBHPMSGLAMXAC-UHFFFAOYSA-N
XLogP3.29
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate with MolForge

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Related Compounds

[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] naphthalene-2-carboxylate
CID 9416628
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8913744
[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-chlorobenzoate
CID 9413145
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9416207
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(hydroxymethyl)benzoate
CID 47009407
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 39968668
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
CID 30765323
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl furan-3-carboxylate
CID 46648531
[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8913722
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 9290691
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 55390571

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The IUPAC name of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate (CID 55392975) is 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate.
What is the SMILES notation for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The canonical SMILES for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate is Cc1ccc(-c2nnc(C(C)OC(=O)c3ccc4c(c3)OCC(=O)N4)o2)cc1.
What is the InChIKey of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The InChIKey is PWBHPMSGLAMXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-11-3-5-13(6-4-11)19-23-22-18(28-19)12(2)27-20(25)14-7-8-15-16(9-14)26-10-17(24)21-15/h3-9,12H,10H2,1-2H3,(H,21,24).
What are the key properties of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate has a molecular weight of 379.37 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate is sourced from PubChem (CID 55392975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).