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

C23H20N2O5 — CID 1391170

IUPAC(4R)-2-amino-4-(2,3-diethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCCOc1cccc([C@@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c1OCC
InChIInChI=1S/C23H20N2O5/c1-3-27-17-11-7-9-14(20(17)28-4-2)18-15(12-24)22(25)30-21-13-8-5-6-10-16(13)29-23(26)19(18)21/h5-11,18H,3-4,25H2,1-2H3/t18-/m1/s1
InChIKeyUIVTZSRAGURIEX-GOSISDBHSA-N
MW404.42 g/mol
LogP3.81
Rot. Bonds5

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

(4R)-2-amino-4-(2,3-diethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 1391170) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is (4R)-2-amino-4-(2,3-diethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(2,3-diethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
PubChem CID1391170
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name(4R)-2-amino-4-(2,3-diethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCCOc1cccc([C@@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c1OCC
InChIInChI=1S/C23H20N2O5/c1-3-27-17-11-7-9-14(20(17)28-4-2)18-15(12-24)22(25)30-21-13-8-5-6-10-16(13)29-23(26)19(18)21/h5-11,18H,3-4,25H2,1-2H3/t18-/m1/s1
InChIKeyUIVTZSRAGURIEX-GOSISDBHSA-N
XLogP3.81
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-amino-4-(2,4-dimethoxy-3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 40543859
(4R)-2-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1002331
2-amino-4-(2,3-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 3814793
(4S)-2-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2009922
hexakis(2-amino-4-(5-bromo-2-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile);ethanol
CID 154925589
2-amino-5-oxo-4-phenyl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815057
(4S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1039920
(4R)-2-amino-4-(4-tert-butylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 100817215
(4S)-2-amino-4-(3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 765603
2-amino-4-(4-tert-butylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 102552229
2-amino-4-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2855827
(4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 680068

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(2,3-diethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(2,3-diethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 1391170) is (4R)-2-amino-4-(2,3-diethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(2,3-diethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(2,3-diethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is CCOc1cccc([C@@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c1OCC.
What is the InChIKey of (4R)-2-amino-4-(2,3-diethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is UIVTZSRAGURIEX-GOSISDBHSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-3-27-17-11-7-9-14(20(17)28-4-2)18-15(12-24)22(25)30-21-13-8-5-6-10-16(13)29-23(26)19(18)21/h5-11,18H,3-4,25H2,1-2H3/t18-/m1/s1.
What are the key properties of (4R)-2-amino-4-(2,3-diethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
(4R)-2-amino-4-(2,3-diethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 404.42 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(2,3-diethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 1391170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).