3-O-(2-chloroethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate

C30H30ClNO6 — CID 3066644

About 3-O-(2-chloroethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-(2-chloroethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 3066644) has the molecular formula C30H30ClNO6 and a molecular weight of 536.02 g/mol. Its IUPAC name is 3-O-(2-chloroethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-(2-chloroethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 3066644
• Molecular Formula: C30H30ClNO6
• Molecular Weight: 536.02 g/mol
• Exact Mass: 535.18
• IUPAC Name: 3-O-(2-chloroethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CC1=C(C(=O)OCCCl)C(c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)C(C(=O)OC(C)C)=C(C)N1
• InChI: InChI=1S/C30H30ClNO6/c1-16(2)37-30(35)24-19(5)32-18(4)23(29(34)36-15-14-31)25(24)21-12-9-13-22-26(33)17(3)27(38-28(21)22)20-10-7-6-8-11-20/h6-13,16,25,32H,14-15H2,1-5H3
• InChIKey: JXYMYGXRELORSQ-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 94.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.02
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-chloroethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-(2-chloroethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 3066644) is 3-O-(2-chloroethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-(2-chloroethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-(2-chloroethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCCCl)C(c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)C(C(=O)OC(C)C)=C(C)N1.

What is the InChIKey of 3-O-(2-chloroethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is JXYMYGXRELORSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClNO6/c1-16(2)37-30(35)24-19(5)32-18(4)23(29(34)36-15-14-31)25(24)21-12-9-13-22-26(33)17(3)27(38-28(21)22)20-10-7-6-8-11-20/h6-13,16,25,32H,14-15H2,1-5H3.

What are the key properties of 3-O-(2-chloroethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-(2-chloroethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 536.02 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-(2-chloroethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 3066644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).