2-oxopropyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate

C17H19NO6 — CID 2085748

IUPAC2-oxopropyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(C)=O)ccc1OCc1c(C)noc1C
InChIInChI=1S/C17H19NO6/c1-10(19)8-23-17(20)13-5-6-15(16(7-13)21-4)22-9-14-11(2)18-24-12(14)3/h5-7H,8-9H2,1-4H3
InChIKeyPCPKHFFWRCSAMX-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.62
Rot. Bonds7

About 2-oxopropyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate

2-oxopropyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate (PubChem CID 2085748) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-oxopropyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate.

Molecular Properties

Compound Name2-oxopropyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
PubChem CID2085748
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name2-oxopropyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(C)=O)ccc1OCc1c(C)noc1C
InChIInChI=1S/C17H19NO6/c1-10(19)8-23-17(20)13-5-6-15(16(7-13)21-4)22-9-14-11(2)18-24-12(14)3/h5-7H,8-9H2,1-4H3
InChIKeyPCPKHFFWRCSAMX-UHFFFAOYSA-N
XLogP2.62
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
The IUPAC name of 2-oxopropyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate (CID 2085748) is 2-oxopropyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate.
What is the SMILES notation for 2-oxopropyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
The canonical SMILES for 2-oxopropyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate is COc1cc(C(=O)OCC(C)=O)ccc1OCc1c(C)noc1C.
What is the InChIKey of 2-oxopropyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
The InChIKey is PCPKHFFWRCSAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-10(19)8-23-17(20)13-5-6-15(16(7-13)21-4)22-9-14-11(2)18-24-12(14)3/h5-7H,8-9H2,1-4H3.
What are the key properties of 2-oxopropyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
2-oxopropyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate has a molecular weight of 333.34 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate is sourced from PubChem (CID 2085748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).