(Z)-but-2-enedioic acid;3-O-ethyl 5-O-methyl 2-[(2-amino-1,1,2,2-tetradeuterioethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C23H27ClN2O9 — CID 154731443

About (Z)-but-2-enedioic acid;3-O-ethyl 5-O-methyl 2-[(2-amino-1,1,2,2-tetradeuterioethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

(Z)-but-2-enedioic acid;3-O-ethyl 5-O-methyl 2-[(2-amino-1,1,2,2-tetradeuterioethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 154731443) has the molecular formula C23H27ClN2O9 and a molecular weight of 514.95 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-O-ethyl 5-O-methyl 2-[(2-amino-1,1,2,2-tetradeuterioethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;3-O-ethyl 5-O-methyl 2-[(2-amino-1,1,2,2-tetradeuterioethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 154731443
• Molecular Formula: C23H27ClN2O9
• Molecular Weight: 514.95 g/mol
• Exact Mass: 514.17
• IUPAC Name: (Z)-but-2-enedioic acid;3-O-ethyl 5-O-methyl 2-[(2-amino-1,1,2,2-tetradeuterioethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: O=C(O)/C=C\C(=O)O.[2H]C([2H])(N)C([2H])([2H])OCC1=C(C(=O)OCC)C(c2ccccc2Cl)C(C(=O)OC)=CN1
• InChI: InChI=1S/C19H23ClN2O5.C4H4O4/c1-3-27-19(24)17-15(11-26-9-8-21)22-10-13(18(23)25-2)16(17)12-6-4-5-7-14(12)20;5-3(6)1-2-4(7)8/h4-7,10,16,22H,3,8-9,11,21H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/i8D2,9D2
• InChIKey: RGEVHDAXISMPBK-QQQFIHRYSA-N
• XLogP: 1.59
• TPSA: 174.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.95
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;3-O-ethyl 5-O-methyl 2-[(2-amino-1,1,2,2-tetradeuterioethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of (Z)-but-2-enedioic acid;3-O-ethyl 5-O-methyl 2-[(2-amino-1,1,2,2-tetradeuterioethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 154731443) is (Z)-but-2-enedioic acid;3-O-ethyl 5-O-methyl 2-[(2-amino-1,1,2,2-tetradeuterioethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for (Z)-but-2-enedioic acid;3-O-ethyl 5-O-methyl 2-[(2-amino-1,1,2,2-tetradeuterioethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for (Z)-but-2-enedioic acid;3-O-ethyl 5-O-methyl 2-[(2-amino-1,1,2,2-tetradeuterioethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is O=C(O)/C=C\C(=O)O.[2H]C([2H])(N)C([2H])([2H])OCC1=C(C(=O)OCC)C(c2ccccc2Cl)C(C(=O)OC)=CN1.

What is the InChIKey of (Z)-but-2-enedioic acid;3-O-ethyl 5-O-methyl 2-[(2-amino-1,1,2,2-tetradeuterioethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is RGEVHDAXISMPBK-QQQFIHRYSA-N. The full InChI is InChI=1S/C19H23ClN2O5.C4H4O4/c1-3-27-19(24)17-15(11-26-9-8-21)22-10-13(18(23)25-2)16(17)12-6-4-5-7-14(12)20;5-3(6)1-2-4(7)8/h4-7,10,16,22H,3,8-9,11,21H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/i8D2,9D2;.

What are the key properties of (Z)-but-2-enedioic acid;3-O-ethyl 5-O-methyl 2-[(2-amino-1,1,2,2-tetradeuterioethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

(Z)-but-2-enedioic acid;3-O-ethyl 5-O-methyl 2-[(2-amino-1,1,2,2-tetradeuterioethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 514.95 g/mol, XLogP of 1.59, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;3-O-ethyl 5-O-methyl 2-[(2-amino-1,1,2,2-tetradeuterioethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 154731443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).