4-(2-methylpropyl)-2-(3,4,5-trimethoxyphenyl)-4H-1,3-oxazol-5-one

C16H21NO5 — CID 102578079

IUPAC4-(2-methylpropyl)-2-(3,4,5-trimethoxyphenyl)-4H-1,3-oxazol-5-one
SMILESCOc1cc(C2=NC(CC(C)C)C(=O)O2)cc(OC)c1OC
InChIInChI=1S/C16H21NO5/c1-9(2)6-11-16(18)22-15(17-11)10-7-12(19-3)14(21-5)13(8-10)20-4/h7-9,11H,6H2,1-5H3
InChIKeyQTGFTGDFWGESMN-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.43
Rot. Bonds6

About 4-(2-methylpropyl)-2-(3,4,5-trimethoxyphenyl)-4H-1,3-oxazol-5-one

4-(2-methylpropyl)-2-(3,4,5-trimethoxyphenyl)-4H-1,3-oxazol-5-one (PubChem CID 102578079) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-(2-methylpropyl)-2-(3,4,5-trimethoxyphenyl)-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-(2-methylpropyl)-2-(3,4,5-trimethoxyphenyl)-4H-1,3-oxazol-5-one
PubChem CID102578079
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name4-(2-methylpropyl)-2-(3,4,5-trimethoxyphenyl)-4H-1,3-oxazol-5-one
SMILESCOc1cc(C2=NC(CC(C)C)C(=O)O2)cc(OC)c1OC
InChIInChI=1S/C16H21NO5/c1-9(2)6-11-16(18)22-15(17-11)10-7-12(19-3)14(21-5)13(8-10)20-4/h7-9,11H,6H2,1-5H3
InChIKeyQTGFTGDFWGESMN-UHFFFAOYSA-N
XLogP2.43
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-2-(3,4,5-trimethoxyphenyl)-4H-1,3-oxazol-5-one?
The IUPAC name of 4-(2-methylpropyl)-2-(3,4,5-trimethoxyphenyl)-4H-1,3-oxazol-5-one (CID 102578079) is 4-(2-methylpropyl)-2-(3,4,5-trimethoxyphenyl)-4H-1,3-oxazol-5-one.
What is the SMILES notation for 4-(2-methylpropyl)-2-(3,4,5-trimethoxyphenyl)-4H-1,3-oxazol-5-one?
The canonical SMILES for 4-(2-methylpropyl)-2-(3,4,5-trimethoxyphenyl)-4H-1,3-oxazol-5-one is COc1cc(C2=NC(CC(C)C)C(=O)O2)cc(OC)c1OC.
What is the InChIKey of 4-(2-methylpropyl)-2-(3,4,5-trimethoxyphenyl)-4H-1,3-oxazol-5-one?
The InChIKey is QTGFTGDFWGESMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-9(2)6-11-16(18)22-15(17-11)10-7-12(19-3)14(21-5)13(8-10)20-4/h7-9,11H,6H2,1-5H3.
What are the key properties of 4-(2-methylpropyl)-2-(3,4,5-trimethoxyphenyl)-4H-1,3-oxazol-5-one?
4-(2-methylpropyl)-2-(3,4,5-trimethoxyphenyl)-4H-1,3-oxazol-5-one has a molecular weight of 307.35 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-2-(3,4,5-trimethoxyphenyl)-4H-1,3-oxazol-5-one is sourced from PubChem (CID 102578079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).