5-(4-chlorophenyl)-7-(2-oxochromen-3-yl)-2-phenyl-3,5-dihydropyrano[2,3-d]pyrimidin-4-one

C28H17ClN2O4 — CID 171350035

IUPAC5-(4-chlorophenyl)-7-(2-oxochromen-3-yl)-2-phenyl-3,5-dihydropyrano[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccccc2)nc2c1C(c1ccc(Cl)cc1)C=C(c1cc3ccccc3oc1=O)O2
InChIInChI=1S/C28H17ClN2O4/c29-19-12-10-16(11-13-19)20-15-23(21-14-18-8-4-5-9-22(18)35-28(21)33)34-27-24(20)26(32)30-25(31-27)17-6-2-1-3-7-17/h1-15,20H,(H,30,31,32)
InChIKeyZOQQYLHOYMRCNG-UHFFFAOYSA-N
MW480.91 g/mol
LogP5.76
Rot. Bonds3

About 5-(4-chlorophenyl)-7-(2-oxochromen-3-yl)-2-phenyl-3,5-dihydropyrano[2,3-d]pyrimidin-4-one

5-(4-chlorophenyl)-7-(2-oxochromen-3-yl)-2-phenyl-3,5-dihydropyrano[2,3-d]pyrimidin-4-one (PubChem CID 171350035) has the molecular formula C28H17ClN2O4 and a molecular weight of 480.91 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-7-(2-oxochromen-3-yl)-2-phenyl-3,5-dihydropyrano[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-7-(2-oxochromen-3-yl)-2-phenyl-3,5-dihydropyrano[2,3-d]pyrimidin-4-one
PubChem CID171350035
Molecular FormulaC28H17ClN2O4
Molecular Weight480.91 g/mol
Exact Mass480.09
IUPAC Name5-(4-chlorophenyl)-7-(2-oxochromen-3-yl)-2-phenyl-3,5-dihydropyrano[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccccc2)nc2c1C(c1ccc(Cl)cc1)C=C(c1cc3ccccc3oc1=O)O2
InChIInChI=1S/C28H17ClN2O4/c29-19-12-10-16(11-13-19)20-15-23(21-14-18-8-4-5-9-22(18)35-28(21)33)34-27-24(20)26(32)30-25(31-27)17-6-2-1-3-7-17/h1-15,20H,(H,30,31,32)
InChIKeyZOQQYLHOYMRCNG-UHFFFAOYSA-N
XLogP5.76
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.91
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-7-(2-oxochromen-3-yl)-2-phenyl-3,5-dihydropyrano[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chlorophenyl)-7-(2-oxochromen-3-yl)-2-phenyl-3,5-dihydropyrano[2,3-d]pyrimidin-4-one (CID 171350035) is 5-(4-chlorophenyl)-7-(2-oxochromen-3-yl)-2-phenyl-3,5-dihydropyrano[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chlorophenyl)-7-(2-oxochromen-3-yl)-2-phenyl-3,5-dihydropyrano[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chlorophenyl)-7-(2-oxochromen-3-yl)-2-phenyl-3,5-dihydropyrano[2,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccccc2)nc2c1C(c1ccc(Cl)cc1)C=C(c1cc3ccccc3oc1=O)O2.
What is the InChIKey of 5-(4-chlorophenyl)-7-(2-oxochromen-3-yl)-2-phenyl-3,5-dihydropyrano[2,3-d]pyrimidin-4-one?
The InChIKey is ZOQQYLHOYMRCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17ClN2O4/c29-19-12-10-16(11-13-19)20-15-23(21-14-18-8-4-5-9-22(18)35-28(21)33)34-27-24(20)26(32)30-25(31-27)17-6-2-1-3-7-17/h1-15,20H,(H,30,31,32).
What are the key properties of 5-(4-chlorophenyl)-7-(2-oxochromen-3-yl)-2-phenyl-3,5-dihydropyrano[2,3-d]pyrimidin-4-one?
5-(4-chlorophenyl)-7-(2-oxochromen-3-yl)-2-phenyl-3,5-dihydropyrano[2,3-d]pyrimidin-4-one has a molecular weight of 480.91 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-7-(2-oxochromen-3-yl)-2-phenyl-3,5-dihydropyrano[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 171350035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).