[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate

C19H16N2O7 — CID 29401774

IUPAC[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
SMILESCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OC(=O)c1ccco1
InChIInChI=1S/C19H16N2O7/c1-20-16(22)12(17(23)21(2)19(20)25)9-11-6-7-13(15(10-11)26-3)28-18(24)14-5-4-8-27-14/h4-10H,1-3H3
InChIKeyDDOPHAYQQISGFT-UHFFFAOYSA-N
MW384.34 g/mol
LogP1.94
Rot. Bonds4

About [4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate

[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate (PubChem CID 29401774) has the molecular formula C19H16N2O7 and a molecular weight of 384.34 g/mol. Its IUPAC name is [4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
PubChem CID29401774
Molecular FormulaC19H16N2O7
Molecular Weight384.34 g/mol
Exact Mass384.10
IUPAC Name[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
SMILESCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OC(=O)c1ccco1
InChIInChI=1S/C19H16N2O7/c1-20-16(22)12(17(23)21(2)19(20)25)9-11-6-7-13(15(10-11)26-3)28-18(24)14-5-4-8-27-14/h4-10H,1-3H3
InChIKeyDDOPHAYQQISGFT-UHFFFAOYSA-N
XLogP1.94
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(hydroxyiminomethyl)-2-methoxyphenyl] furan-2-carboxylate
CID 23822868
[2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate
CID 1353580
[4-[(3-acetamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 4834219
[4-[(Z)-(3-acetamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 2574532
[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 5457043
[4-[[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 1310305
3-[4-[[4-(furan-2-carbonyloxy)-3-methoxyphenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 3310804
5-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 1304574
3-[[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1335829
[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
CID 26475098
[4-[(Z)-(2-amino-4-methyl-6-oxo-1-pyridinyl)iminomethyl]-2-methoxyphenyl] furan-2-carboxylate
CID 9024509
[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 126064308

Frequently Asked Questions

What is the IUPAC name of [4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate?
The IUPAC name of [4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate (CID 29401774) is [4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate?
The canonical SMILES for [4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate is COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OC(=O)c1ccco1.
What is the InChIKey of [4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate?
The InChIKey is DDOPHAYQQISGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O7/c1-20-16(22)12(17(23)21(2)19(20)25)9-11-6-7-13(15(10-11)26-3)28-18(24)14-5-4-8-27-14/h4-10H,1-3H3.
What are the key properties of [4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate?
[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate has a molecular weight of 384.34 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate is sourced from PubChem (CID 29401774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).