2-phenylethyl 4-methylidene-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate

C23H26N2O6 — CID 5083805

IUPAC2-phenylethyl 4-methylidene-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)NC(c2cc(OC)c(OC)c(OC)c2)C1C(=O)OCCc1ccccc1
InChIInChI=1S/C23H26N2O6/c1-14-19(22(26)31-11-10-15-8-6-5-7-9-15)20(25-23(27)24-14)16-12-17(28-2)21(30-4)18(13-16)29-3/h5-9,12-13,19-20H,1,10-11H2,2-4H3,(H2,24,25,27)
InChIKeyYXVGBIZSRGICPA-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.98
Rot. Bonds8

About 2-phenylethyl 4-methylidene-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate

2-phenylethyl 4-methylidene-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate (PubChem CID 5083805) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-phenylethyl 4-methylidene-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 4-methylidene-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate
PubChem CID5083805
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name2-phenylethyl 4-methylidene-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)NC(c2cc(OC)c(OC)c(OC)c2)C1C(=O)OCCc1ccccc1
InChIInChI=1S/C23H26N2O6/c1-14-19(22(26)31-11-10-15-8-6-5-7-9-15)20(25-23(27)24-14)16-12-17(28-2)21(30-4)18(13-16)29-3/h5-9,12-13,19-20H,1,10-11H2,2-4H3,(H2,24,25,27)
InChIKeyYXVGBIZSRGICPA-UHFFFAOYSA-N
XLogP2.98
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-phenylethyl 4-(3-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 3321046
methyl 4-methylidene-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 5162709
5-acetyl-4-methylidene-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one
CID 3637129
2-phenylethyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 4067959
2-phenylethyl 4-methylidene-6-(4-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate
CID 4564475
2-methoxyethyl (4R,5S)-4-(3-methoxy-4-propoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2252340
2-ethoxyethyl (4R,5S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2055150
methyl (4R,5S)-4-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2243570
benzyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4674277
cyclooctyl 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4077950
methyl 4-(4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4574997
benzyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 3648309

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-methylidene-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of 2-phenylethyl 4-methylidene-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate (CID 5083805) is 2-phenylethyl 4-methylidene-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for 2-phenylethyl 4-methylidene-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for 2-phenylethyl 4-methylidene-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate is C=C1NC(=O)NC(c2cc(OC)c(OC)c(OC)c2)C1C(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 4-methylidene-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate?
The InChIKey is YXVGBIZSRGICPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-14-19(22(26)31-11-10-15-8-6-5-7-9-15)20(25-23(27)24-14)16-12-17(28-2)21(30-4)18(13-16)29-3/h5-9,12-13,19-20H,1,10-11H2,2-4H3,(H2,24,25,27).
What are the key properties of 2-phenylethyl 4-methylidene-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate?
2-phenylethyl 4-methylidene-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate has a molecular weight of 426.47 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-methylidene-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 5083805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).