2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]pyrido[2,3-d][1,3]oxazin-4-one

C19H14N2O3 — CID 89114870

IUPAC2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]pyrido[2,3-d][1,3]oxazin-4-one
SMILESC#CCOc1ccc(/C=C/c2nc3ncccc3c(=O)o2)cc1C
InChIInChI=1S/C19H14N2O3/c1-3-11-23-16-8-6-14(12-13(16)2)7-9-17-21-18-15(19(22)24-17)5-4-10-20-18/h1,4-10,12H,11H2,2H3/b9-7+
InChIKeyMZJHRKCNYNXXNX-VQHVLOKHSA-N
MW318.33 g/mol
LogP3.07
Rot. Bonds4

About 2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]pyrido[2,3-d][1,3]oxazin-4-one

2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]pyrido[2,3-d][1,3]oxazin-4-one (PubChem CID 89114870) has the molecular formula C19H14N2O3 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]pyrido[2,3-d][1,3]oxazin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]pyrido[2,3-d][1,3]oxazin-4-one
PubChem CID89114870
Molecular FormulaC19H14N2O3
Molecular Weight318.33 g/mol
Exact Mass318.10
IUPAC Name2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]pyrido[2,3-d][1,3]oxazin-4-one
SMILESC#CCOc1ccc(/C=C/c2nc3ncccc3c(=O)o2)cc1C
InChIInChI=1S/C19H14N2O3/c1-3-11-23-16-8-6-14(12-13(16)2)7-9-17-21-18-15(19(22)24-17)5-4-10-20-18/h1,4-10,12H,11H2,2H3/b9-7+
InChIKeyMZJHRKCNYNXXNX-VQHVLOKHSA-N
XLogP3.07
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]pyrido[2,3-d][1,3]oxazin-4-one?
The IUPAC name of 2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]pyrido[2,3-d][1,3]oxazin-4-one (CID 89114870) is 2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]pyrido[2,3-d][1,3]oxazin-4-one.
What is the SMILES notation for 2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]pyrido[2,3-d][1,3]oxazin-4-one?
The canonical SMILES for 2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]pyrido[2,3-d][1,3]oxazin-4-one is C#CCOc1ccc(/C=C/c2nc3ncccc3c(=O)o2)cc1C.
What is the InChIKey of 2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]pyrido[2,3-d][1,3]oxazin-4-one?
The InChIKey is MZJHRKCNYNXXNX-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H14N2O3/c1-3-11-23-16-8-6-14(12-13(16)2)7-9-17-21-18-15(19(22)24-17)5-4-10-20-18/h1,4-10,12H,11H2,2H3/b9-7+.
What are the key properties of 2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]pyrido[2,3-d][1,3]oxazin-4-one?
2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]pyrido[2,3-d][1,3]oxazin-4-one has a molecular weight of 318.33 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]pyrido[2,3-d][1,3]oxazin-4-one is sourced from PubChem (CID 89114870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).