4-[[6-cyano-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide

C30H24N4O4 — CID 89121438

About 4-[[6-cyano-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide

4-[[6-cyano-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide (PubChem CID 89121438) has the molecular formula C30H24N4O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is 4-[[6-cyano-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[[6-cyano-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide
• PubChem CID: 89121438
• Molecular Formula: C30H24N4O4
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.18
• IUPAC Name: 4-[[6-cyano-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide
• SMILES: C=C(O)C1CCOc2cc(Oc3ccc(C(=O)Nc4cccc(-c5ccnc(C)n5)c4)cc3)c(C#N)cc21
• InChI: InChI=1S/C30H24N4O4/c1-18(35)25-11-13-37-29-16-28(22(17-31)15-26(25)29)38-24-8-6-20(7-9-24)30(36)34-23-5-3-4-21(14-23)27-10-12-32-19(2)33-27/h3-10,12,14-16,25,35H,1,11,13H2,2H3,(H,34,36)
• InChIKey: AFCYTBIQYTZBMM-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 117.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-cyano-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide?

The IUPAC name of 4-[[6-cyano-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide (CID 89121438) is 4-[[6-cyano-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide.

What is the SMILES notation for 4-[[6-cyano-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide?

The canonical SMILES for 4-[[6-cyano-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide is C=C(O)C1CCOc2cc(Oc3ccc(C(=O)Nc4cccc(-c5ccnc(C)n5)c4)cc3)c(C#N)cc21.

What is the InChIKey of 4-[[6-cyano-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide?

The InChIKey is AFCYTBIQYTZBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O4/c1-18(35)25-11-13-37-29-16-28(22(17-31)15-26(25)29)38-24-8-6-20(7-9-24)30(36)34-23-5-3-4-21(14-23)27-10-12-32-19(2)33-27/h3-10,12,14-16,25,35H,1,11,13H2,2H3,(H,34,36).

What are the key properties of 4-[[6-cyano-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide?

4-[[6-cyano-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide has a molecular weight of 504.55 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-cyano-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide is sourced from PubChem (CID 89121438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).