2-amino-4-[4-(4,6-dichloro-3-pyridinyl)phenyl]-9-ethyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

C26H17Cl2N3O3 — CID 142491879

IUPAC2-amino-4-[4-(4,6-dichloro-3-pyridinyl)phenyl]-9-ethyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCCc1ccc2oc(=O)c3c(c2c1)OC(N)=C(C#N)C3c1ccc(-c2cnc(Cl)cc2Cl)cc1
InChIInChI=1S/C26H17Cl2N3O3/c1-2-13-3-8-20-16(9-13)24-23(26(32)33-20)22(17(11-29)25(30)34-24)15-6-4-14(5-7-15)18-12-31-21(28)10-19(18)27/h3-10,12,22H,2,30H2,1H3
InChIKeyNBHTXEGHKAOQOH-UHFFFAOYSA-N
MW490.35 g/mol
LogP5.94
Rot. Bonds3

About 2-amino-4-[4-(4,6-dichloro-3-pyridinyl)phenyl]-9-ethyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

2-amino-4-[4-(4,6-dichloro-3-pyridinyl)phenyl]-9-ethyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 142491879) has the molecular formula C26H17Cl2N3O3 and a molecular weight of 490.35 g/mol. Its IUPAC name is 2-amino-4-[4-(4,6-dichloro-3-pyridinyl)phenyl]-9-ethyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-(4,6-dichloro-3-pyridinyl)phenyl]-9-ethyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
PubChem CID142491879
Molecular FormulaC26H17Cl2N3O3
Molecular Weight490.35 g/mol
Exact Mass489.06
IUPAC Name2-amino-4-[4-(4,6-dichloro-3-pyridinyl)phenyl]-9-ethyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCCc1ccc2oc(=O)c3c(c2c1)OC(N)=C(C#N)C3c1ccc(-c2cnc(Cl)cc2Cl)cc1
InChIInChI=1S/C26H17Cl2N3O3/c1-2-13-3-8-20-16(9-13)24-23(26(32)33-20)22(17(11-29)25(30)34-24)15-6-4-14(5-7-15)18-12-31-21(28)10-19(18)27/h3-10,12,22H,2,30H2,1H3
InChIKeyNBHTXEGHKAOQOH-UHFFFAOYSA-N
XLogP5.94
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.35
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 2-amino-4-[4-(4,6-dichloro-3-pyridinyl)phenyl]-9-ethyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(4,6-dichloro-3-pyridinyl)phenyl]-9-ethyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-[4-(4,6-dichloro-3-pyridinyl)phenyl]-9-ethyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 142491879) is 2-amino-4-[4-(4,6-dichloro-3-pyridinyl)phenyl]-9-ethyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[4-(4,6-dichloro-3-pyridinyl)phenyl]-9-ethyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[4-(4,6-dichloro-3-pyridinyl)phenyl]-9-ethyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is CCc1ccc2oc(=O)c3c(c2c1)OC(N)=C(C#N)C3c1ccc(-c2cnc(Cl)cc2Cl)cc1.
What is the InChIKey of 2-amino-4-[4-(4,6-dichloro-3-pyridinyl)phenyl]-9-ethyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is NBHTXEGHKAOQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2N3O3/c1-2-13-3-8-20-16(9-13)24-23(26(32)33-20)22(17(11-29)25(30)34-24)15-6-4-14(5-7-15)18-12-31-21(28)10-19(18)27/h3-10,12,22H,2,30H2,1H3.
What are the key properties of 2-amino-4-[4-(4,6-dichloro-3-pyridinyl)phenyl]-9-ethyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
2-amino-4-[4-(4,6-dichloro-3-pyridinyl)phenyl]-9-ethyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 490.35 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(4,6-dichloro-3-pyridinyl)phenyl]-9-ethyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 142491879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).