4-[4-(dimethylamino)phenyl]-6-(7-hydroxy-2-oxo-4-phenylchromen-8-yl)-2-oxo-1H-pyridine-3-carbonitrile

C29H21N3O4 — CID 45482141

IUPAC4-[4-(dimethylamino)phenyl]-6-(7-hydroxy-2-oxo-4-phenylchromen-8-yl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESCN(C)c1ccc(-c2cc(-c3c(O)ccc4c(-c5ccccc5)cc(=O)oc34)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C29H21N3O4/c1-32(2)19-10-8-18(9-11-19)21-14-24(31-29(35)23(21)16-30)27-25(33)13-12-20-22(15-26(34)36-28(20)27)17-6-4-3-5-7-17/h3-15,33H,1-2H3,(H,31,35)
InChIKeyHCIZHRADFXIIRC-UHFFFAOYSA-N
MW475.50 g/mol
LogP5.13
Rot. Bonds4

About 4-[4-(dimethylamino)phenyl]-6-(7-hydroxy-2-oxo-4-phenylchromen-8-yl)-2-oxo-1H-pyridine-3-carbonitrile

4-[4-(dimethylamino)phenyl]-6-(7-hydroxy-2-oxo-4-phenylchromen-8-yl)-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 45482141) has the molecular formula C29H21N3O4 and a molecular weight of 475.50 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-6-(7-hydroxy-2-oxo-4-phenylchromen-8-yl)-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(dimethylamino)phenyl]-6-(7-hydroxy-2-oxo-4-phenylchromen-8-yl)-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID45482141
Molecular FormulaC29H21N3O4
Molecular Weight475.50 g/mol
Exact Mass475.15
IUPAC Name4-[4-(dimethylamino)phenyl]-6-(7-hydroxy-2-oxo-4-phenylchromen-8-yl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESCN(C)c1ccc(-c2cc(-c3c(O)ccc4c(-c5ccccc5)cc(=O)oc34)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C29H21N3O4/c1-32(2)19-10-8-18(9-11-19)21-14-24(31-29(35)23(21)16-30)27-25(33)13-12-20-22(15-26(34)36-28(20)27)17-6-4-3-5-7-17/h3-15,33H,1-2H3,(H,31,35)
InChIKeyHCIZHRADFXIIRC-UHFFFAOYSA-N
XLogP5.13
TPSA110.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 55.13
H-Bond Donors ≤ 52
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 4-[4-(dimethylamino)phenyl]-6-(7-hydroxy-2-oxo-4-phenylchromen-8-yl)-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-[4-(dimethylamino)phenyl]-6-(7-hydroxy-2-oxo-4-phenylchromen-8-yl)-2-oxo-1H-pyridine-3-carbonitrile (CID 45482141) is 4-[4-(dimethylamino)phenyl]-6-(7-hydroxy-2-oxo-4-phenylchromen-8-yl)-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-[4-(dimethylamino)phenyl]-6-(7-hydroxy-2-oxo-4-phenylchromen-8-yl)-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-[4-(dimethylamino)phenyl]-6-(7-hydroxy-2-oxo-4-phenylchromen-8-yl)-2-oxo-1H-pyridine-3-carbonitrile is CN(C)c1ccc(-c2cc(-c3c(O)ccc4c(-c5ccccc5)cc(=O)oc34)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]-6-(7-hydroxy-2-oxo-4-phenylchromen-8-yl)-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is HCIZHRADFXIIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O4/c1-32(2)19-10-8-18(9-11-19)21-14-24(31-29(35)23(21)16-30)27-25(33)13-12-20-22(15-26(34)36-28(20)27)17-6-4-3-5-7-17/h3-15,33H,1-2H3,(H,31,35).
What are the key properties of 4-[4-(dimethylamino)phenyl]-6-(7-hydroxy-2-oxo-4-phenylchromen-8-yl)-2-oxo-1H-pyridine-3-carbonitrile?
4-[4-(dimethylamino)phenyl]-6-(7-hydroxy-2-oxo-4-phenylchromen-8-yl)-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 475.50 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)phenyl]-6-(7-hydroxy-2-oxo-4-phenylchromen-8-yl)-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 45482141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).