2-cyanoethyl 4-(3-bromophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate

C27H26BrN3O3 — CID 18318255

About 2-cyanoethyl 4-(3-bromophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate

2-cyanoethyl 4-(3-bromophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate (PubChem CID 18318255) has the molecular formula C27H26BrN3O3 and a molecular weight of 520.43 g/mol. Its IUPAC name is 2-cyanoethyl 4-(3-bromophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-cyanoethyl 4-(3-bromophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 18318255
• Molecular Formula: C27H26BrN3O3
• Molecular Weight: 520.43 g/mol
• Exact Mass: 519.12
• IUPAC Name: 2-cyanoethyl 4-(3-bromophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate
• SMILES: CC1=C(C(=O)NC/C=C/c2ccccc2)C(c2cccc(Br)c2)C(C(=O)OCCC#N)=C(C)N1
• InChI: InChI=1S/C27H26BrN3O3/c1-18-23(26(32)30-15-7-11-20-9-4-3-5-10-20)25(21-12-6-13-22(28)17-21)24(19(2)31-18)27(33)34-16-8-14-29/h3-7,9-13,17,25,31H,8,15-16H2,1-2H3,(H,30,32)/b11-7+
• InChIKey: JDTIRHOUROMINE-YRNVUSSQSA-N
• XLogP: 4.97
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.43
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 4-(3-bromophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of 2-cyanoethyl 4-(3-bromophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate (CID 18318255) is 2-cyanoethyl 4-(3-bromophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for 2-cyanoethyl 4-(3-bromophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for 2-cyanoethyl 4-(3-bromophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)NC/C=C/c2ccccc2)C(c2cccc(Br)c2)C(C(=O)OCCC#N)=C(C)N1.

What is the InChIKey of 2-cyanoethyl 4-(3-bromophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate?

The InChIKey is JDTIRHOUROMINE-YRNVUSSQSA-N. The full InChI is InChI=1S/C27H26BrN3O3/c1-18-23(26(32)30-15-7-11-20-9-4-3-5-10-20)25(21-12-6-13-22(28)17-21)24(19(2)31-18)27(33)34-16-8-14-29/h3-7,9-13,17,25,31H,8,15-16H2,1-2H3,(H,30,32)/b11-7+.

What are the key properties of 2-cyanoethyl 4-(3-bromophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate?

2-cyanoethyl 4-(3-bromophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate has a molecular weight of 520.43 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyanoethyl 4-(3-bromophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 18318255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).