2-amino-5-oxo-4-(2,4,6-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile

C22H18N2O6 — CID 56694097

IUPAC2-amino-5-oxo-4-(2,4,6-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCOc1cc(OC)c(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c(OC)c1
InChIInChI=1S/C22H18N2O6/c1-26-11-8-15(27-2)18(16(9-11)28-3)17-13(10-23)21(24)30-20-12-6-4-5-7-14(12)29-22(25)19(17)20/h4-9,17H,24H2,1-3H3
InChIKeyADBUTFJRJMYWCG-UHFFFAOYSA-N
MW406.39 g/mol
LogP3.04
Rot. Bonds4

About 2-amino-5-oxo-4-(2,4,6-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile

2-amino-5-oxo-4-(2,4,6-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 56694097) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is 2-amino-5-oxo-4-(2,4,6-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-oxo-4-(2,4,6-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile
PubChem CID56694097
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name2-amino-5-oxo-4-(2,4,6-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCOc1cc(OC)c(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c(OC)c1
InChIInChI=1S/C22H18N2O6/c1-26-11-8-15(27-2)18(16(9-11)28-3)17-13(10-23)21(24)30-20-12-6-4-5-7-14(12)29-22(25)19(17)20/h4-9,17H,24H2,1-3H3
InChIKeyADBUTFJRJMYWCG-UHFFFAOYSA-N
XLogP3.04
TPSA116.94 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 ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815055
(4S)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 689723
(4S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1204077
2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2813770
(4S)-2-amino-4-(2,4-dimethoxy-3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 40543859
2-amino-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 142491894
2-amino-5-oxo-4-phenyl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815057
hexakis(2-amino-4-(5-bromo-2-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile);ethanol
CID 154925589
2-amino-4-(4-methoxy-3-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 4042475
(4S)-2-amino-4-(3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 765603
2-amino-4-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2855827
(4R)-2-amino-5-oxo-4-pyridin-4-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 673966

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-oxo-4-(2,4,6-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of 2-amino-5-oxo-4-(2,4,6-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 56694097) is 2-amino-5-oxo-4-(2,4,6-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-5-oxo-4-(2,4,6-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-5-oxo-4-(2,4,6-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile is COc1cc(OC)c(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c(OC)c1.
What is the InChIKey of 2-amino-5-oxo-4-(2,4,6-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is ADBUTFJRJMYWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-26-11-8-15(27-2)18(16(9-11)28-3)17-13(10-23)21(24)30-20-12-6-4-5-7-14(12)29-22(25)19(17)20/h4-9,17H,24H2,1-3H3.
What are the key properties of 2-amino-5-oxo-4-(2,4,6-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile?
2-amino-5-oxo-4-(2,4,6-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 406.39 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-oxo-4-(2,4,6-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 56694097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).