propan-2-yl 4-(3-ethoxy-4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

C17H22N2O5 — CID 4138955

IUPACpropan-2-yl 4-(3-ethoxy-4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)NC(c2ccc(O)c(OCC)c2)C1C(=O)OC(C)C
InChIInChI=1S/C17H22N2O5/c1-5-23-13-8-11(6-7-12(13)20)15-14(16(21)24-9(2)3)10(4)18-17(22)19-15/h6-9,14-15,20H,4-5H2,1-3H3,(H2,18,19,22)
InChIKeyGROQKMLSOSPULX-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.23
Rot. Bonds5

About propan-2-yl 4-(3-ethoxy-4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

propan-2-yl 4-(3-ethoxy-4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 4138955) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is propan-2-yl 4-(3-ethoxy-4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(3-ethoxy-4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
PubChem CID4138955
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Namepropan-2-yl 4-(3-ethoxy-4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)NC(c2ccc(O)c(OCC)c2)C1C(=O)OC(C)C
InChIInChI=1S/C17H22N2O5/c1-5-23-13-8-11(6-7-12(13)20)15-14(16(21)24-9(2)3)10(4)18-17(22)19-15/h6-9,14-15,20H,4-5H2,1-3H3,(H2,18,19,22)
InChIKeyGROQKMLSOSPULX-UHFFFAOYSA-N
XLogP2.23
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyanoethyl (4R,5S)-4-(3-ethoxy-4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2054931
5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one
CID 4752887
[(E)-but-2-enyl] (4S,5R)-4-(4-ethoxy-3-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2252726
ethyl (4S,5S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2228211
2-methylpropyl (4R,5R)-4-(3-methoxy-4-propoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2167608
2-methoxyethyl (4R,5S)-4-(3-methoxy-4-propoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2252340
3,3-dimethylbutan-2-yl 4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4742943
propan-2-yl 4-(2,4-dichlorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4293623
methyl (4R,5R)-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2234749
methyl 4-methylidene-2-oxo-6-(4-propan-2-ylphenyl)-1,3-diazinane-5-carboxylate
CID 4157025
(4R,5R)-4-(3-ethoxy-4-hydroxyphenyl)-N-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2138725
3,3-dimethylbutan-2-yl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855290

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3-ethoxy-4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The IUPAC name of propan-2-yl 4-(3-ethoxy-4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (CID 4138955) is propan-2-yl 4-(3-ethoxy-4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(3-ethoxy-4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(3-ethoxy-4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is C=C1NC(=O)NC(c2ccc(O)c(OCC)c2)C1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-(3-ethoxy-4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The InChIKey is GROQKMLSOSPULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-5-23-13-8-11(6-7-12(13)20)15-14(16(21)24-9(2)3)10(4)18-17(22)19-15/h6-9,14-15,20H,4-5H2,1-3H3,(H2,18,19,22).
What are the key properties of propan-2-yl 4-(3-ethoxy-4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
propan-2-yl 4-(3-ethoxy-4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(3-ethoxy-4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 4138955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).