[2-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-6-methoxyphenyl] furan-2-carboxylate

C22H18N2O6 — CID 565818

IUPAC[2-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-6-methoxyphenyl] furan-2-carboxylate
SMILESCOc1cccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c1OC(=O)c1ccco1
InChIInChI=1S/C22H18N2O6/c1-27-16-8-2-5-12(20(16)30-22(26)17-9-4-10-28-17)18-13(11-23)21(24)29-15-7-3-6-14(25)19(15)18/h2,4-5,8-10,18H,3,6-7,24H2,1H3
InChIKeyJNLNAOLYDDOFBR-UHFFFAOYSA-N
MW406.39 g/mol
LogP3.32
Rot. Bonds4

About [2-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-6-methoxyphenyl] furan-2-carboxylate

[2-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-6-methoxyphenyl] furan-2-carboxylate (PubChem CID 565818) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is [2-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-6-methoxyphenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-6-methoxyphenyl] furan-2-carboxylate
PubChem CID565818
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name[2-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-6-methoxyphenyl] furan-2-carboxylate
SMILESCOc1cccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c1OC(=O)c1ccco1
InChIInChI=1S/C22H18N2O6/c1-27-16-8-2-5-12(20(16)30-22(26)17-9-4-10-28-17)18-13(11-23)21(24)29-15-7-3-6-14(25)19(15)18/h2,4-5,8-10,18H,3,6-7,24H2,1H3
InChIKeyJNLNAOLYDDOFBR-UHFFFAOYSA-N
XLogP3.32
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-6-methoxyphenyl] furan-2-carboxylate?
The IUPAC name of [2-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-6-methoxyphenyl] furan-2-carboxylate (CID 565818) is [2-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-6-methoxyphenyl] furan-2-carboxylate.
What is the SMILES notation for [2-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-6-methoxyphenyl] furan-2-carboxylate?
The canonical SMILES for [2-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-6-methoxyphenyl] furan-2-carboxylate is COc1cccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c1OC(=O)c1ccco1.
What is the InChIKey of [2-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-6-methoxyphenyl] furan-2-carboxylate?
The InChIKey is JNLNAOLYDDOFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-27-16-8-2-5-12(20(16)30-22(26)17-9-4-10-28-17)18-13(11-23)21(24)29-15-7-3-6-14(25)19(15)18/h2,4-5,8-10,18H,3,6-7,24H2,1H3.
What are the key properties of [2-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-6-methoxyphenyl] furan-2-carboxylate?
[2-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-6-methoxyphenyl] furan-2-carboxylate has a molecular weight of 406.39 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-6-methoxyphenyl] furan-2-carboxylate is sourced from PubChem (CID 565818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).