2-ethoxyethyl (4R,5S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

C17H21ClN2O6 — CID 2055150

IUPAC2-ethoxyethyl (4R,5S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)NC(c2cc(Cl)c(O)c(OC)c2)[C@@H]1C(=O)OCCOCC
InChIInChI=1S/C17H21ClN2O6/c1-4-25-5-6-26-16(22)13-9(2)19-17(23)20-14(13)10-7-11(18)15(21)12(8-10)24-3/h7-8,13-14,21H,2,4-6H2,1,3H3,(H2,19,20,23)/t13-,14?/m1/s1
InChIKeyPWQHJJUMOAQZGN-KWCCSABGSA-N
MW384.82 g/mol
LogP2.12
Rot. Bonds7

About 2-ethoxyethyl (4R,5S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

2-ethoxyethyl (4R,5S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 2055150) has the molecular formula C17H21ClN2O6 and a molecular weight of 384.82 g/mol. Its IUPAC name is 2-ethoxyethyl (4R,5S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl (4R,5S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
PubChem CID2055150
Molecular FormulaC17H21ClN2O6
Molecular Weight384.82 g/mol
Exact Mass384.11
IUPAC Name2-ethoxyethyl (4R,5S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)NC(c2cc(Cl)c(O)c(OC)c2)[C@@H]1C(=O)OCCOCC
InChIInChI=1S/C17H21ClN2O6/c1-4-25-5-6-26-16(22)13-9(2)19-17(23)20-14(13)10-7-11(18)15(21)12(8-10)24-3/h7-8,13-14,21H,2,4-6H2,1,3H3,(H2,19,20,23)/t13-,14?/m1/s1
InChIKeyPWQHJJUMOAQZGN-KWCCSABGSA-N
XLogP2.12
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl 4-methylidene-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 5083805
2-methoxyethyl (4R,5S)-4-(3-methoxy-4-propoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2252340
methyl 4-methylidene-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 5162709
2-methylpropyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4751022
2-ethoxyethyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2059592
2-methoxyethyl (4R,5S)-4-(2,6-dichlorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2130169
5-acetyl-4-methylidene-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one
CID 3637129
2-phenylethyl 4-(3-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 3321046
[(E)-but-2-enyl] (4S,5R)-4-(4-ethoxy-3-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2252726
2-cyanoethyl (4R,5S)-4-(3-ethoxy-4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2054931
2-methylpropyl (4R,5R)-4-(3-methoxy-4-propoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2167608
5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methylidene-1,3-diazinan-2-one
CID 4747333

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (4R,5S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The IUPAC name of 2-ethoxyethyl (4R,5S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (CID 2055150) is 2-ethoxyethyl (4R,5S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for 2-ethoxyethyl (4R,5S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for 2-ethoxyethyl (4R,5S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is C=C1NC(=O)NC(c2cc(Cl)c(O)c(OC)c2)[C@@H]1C(=O)OCCOCC.
What is the InChIKey of 2-ethoxyethyl (4R,5S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The InChIKey is PWQHJJUMOAQZGN-KWCCSABGSA-N. The full InChI is InChI=1S/C17H21ClN2O6/c1-4-25-5-6-26-16(22)13-9(2)19-17(23)20-14(13)10-7-11(18)15(21)12(8-10)24-3/h7-8,13-14,21H,2,4-6H2,1,3H3,(H2,19,20,23)/t13-,14?/m1/s1.
What are the key properties of 2-ethoxyethyl (4R,5S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
2-ethoxyethyl (4R,5S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 384.82 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl (4R,5S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2055150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).