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

C29H29NO8 — CID 21274383

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

dimethyl 2-(dimethoxymethyl)-6-methyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 21274383) has the molecular formula C29H29NO8 and a molecular weight of 519.55 g/mol. Its IUPAC name is dimethyl 2-(dimethoxymethyl)-6-methyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-(dimethoxymethyl)-6-methyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 21274383
• Molecular Formula: C29H29NO8
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.19
• IUPAC Name: dimethyl 2-(dimethoxymethyl)-6-methyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C(OC)OC)=C(C(=O)OC)C1c1cccc2c(=O)c(C)c(-c3ccccc3)oc12
• InChI: InChI=1S/C29H29NO8/c1-15-24(31)19-14-10-13-18(26(19)38-25(15)17-11-8-7-9-12-17)21-20(27(32)34-3)16(2)30-23(29(36-5)37-6)22(21)28(33)35-4/h7-14,21,29-30H,1-6H3
• InChIKey: KNCKDEWGHHGYCN-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 113.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of dimethyl 2-(dimethoxymethyl)-6-methyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 21274383) is dimethyl 2-(dimethoxymethyl)-6-methyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for dimethyl 2-(dimethoxymethyl)-6-methyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C(OC)OC)=C(C(=O)OC)C1c1cccc2c(=O)c(C)c(-c3ccccc3)oc12.

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

The InChIKey is KNCKDEWGHHGYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO8/c1-15-24(31)19-14-10-13-18(26(19)38-25(15)17-11-8-7-9-12-17)21-20(27(32)34-3)16(2)30-23(29(36-5)37-6)22(21)28(33)35-4/h7-14,21,29-30H,1-6H3.

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

dimethyl 2-(dimethoxymethyl)-6-methyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 519.55 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-(dimethoxymethyl)-6-methyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 21274383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).