2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

C28H22N2O4 — CID 142491760

IUPAC2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCCc1ccc2oc(=O)c3c(c2c1)OC(N)=C(C#N)C3c1ccc(-c2cccc(OC)c2)cc1
InChIInChI=1S/C28H22N2O4/c1-3-16-7-12-23-21(13-16)26-25(28(31)33-23)24(22(15-29)27(30)34-26)18-10-8-17(9-11-18)19-5-4-6-20(14-19)32-2/h4-14,24H,3,30H2,1-2H3
InChIKeyFCLTYEPSDRXJJA-UHFFFAOYSA-N
MW450.49 g/mol
LogP5.25
Rot. Bonds4

About 2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 142491760) has the molecular formula C28H22N2O4 and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
PubChem CID142491760
Molecular FormulaC28H22N2O4
Molecular Weight450.49 g/mol
Exact Mass450.16
IUPAC Name2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCCc1ccc2oc(=O)c3c(c2c1)OC(N)=C(C#N)C3c1ccc(-c2cccc(OC)c2)cc1
InChIInChI=1S/C28H22N2O4/c1-3-16-7-12-23-21(13-16)26-25(28(31)33-23)24(22(15-29)27(30)34-26)18-10-8-17(9-11-18)19-5-4-6-20(14-19)32-2/h4-14,24H,3,30H2,1-2H3
InChIKeyFCLTYEPSDRXJJA-UHFFFAOYSA-N
XLogP5.25
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of 2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 142491760) is 2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is CCc1ccc2oc(=O)c3c(c2c1)OC(N)=C(C#N)C3c1ccc(-c2cccc(OC)c2)cc1.
What is the InChIKey of 2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is FCLTYEPSDRXJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O4/c1-3-16-7-12-23-21(13-16)26-25(28(31)33-23)24(22(15-29)27(30)34-26)18-10-8-17(9-11-18)19-5-4-6-20(14-19)32-2/h4-14,24H,3,30H2,1-2H3.
What are the key properties of 2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 450.49 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 142491760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).