tert-butyl 4-[3-[(3-cyanophenyl)methoxy]phenyl]-5-[(2,3-dichlorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C32H31Cl2N3O4 — CID 161000371

About tert-butyl 4-[3-[(3-cyanophenyl)methoxy]phenyl]-5-[(2,3-dichlorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[3-[(3-cyanophenyl)methoxy]phenyl]-5-[(2,3-dichlorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 161000371) has the molecular formula C32H31Cl2N3O4 and a molecular weight of 592.52 g/mol. Its IUPAC name is tert-butyl 4-[3-[(3-cyanophenyl)methoxy]phenyl]-5-[(2,3-dichlorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(3-cyanophenyl)methoxy]phenyl]-5-[(2,3-dichlorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 161000371
• Molecular Formula: C32H31Cl2N3O4
• Molecular Weight: 592.52 g/mol
• Exact Mass: 591.17
• IUPAC Name: tert-butyl 4-[3-[(3-cyanophenyl)methoxy]phenyl]-5-[(2,3-dichlorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2cccc(OCc3cccc(C#N)c3)c2)=C(C(=O)NCc2cccc(Cl)c2Cl)C1
• InChI: InChI=1S/C32H31Cl2N3O4/c1-32(2,3)41-31(39)37-14-13-26(27(19-37)30(38)36-18-24-10-6-12-28(33)29(24)34)23-9-5-11-25(16-23)40-20-22-8-4-7-21(15-22)17-35/h4-12,15-16H,13-14,18-20H2,1-3H3,(H,36,38)
• InChIKey: TVUHKCYFFCZRFY-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 91.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.52
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(3-cyanophenyl)methoxy]phenyl]-5-[(2,3-dichlorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[(3-cyanophenyl)methoxy]phenyl]-5-[(2,3-dichlorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 161000371) is tert-butyl 4-[3-[(3-cyanophenyl)methoxy]phenyl]-5-[(2,3-dichlorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[(3-cyanophenyl)methoxy]phenyl]-5-[(2,3-dichlorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[(3-cyanophenyl)methoxy]phenyl]-5-[(2,3-dichlorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc(OCc3cccc(C#N)c3)c2)=C(C(=O)NCc2cccc(Cl)c2Cl)C1.

What is the InChIKey of tert-butyl 4-[3-[(3-cyanophenyl)methoxy]phenyl]-5-[(2,3-dichlorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is TVUHKCYFFCZRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2N3O4/c1-32(2,3)41-31(39)37-14-13-26(27(19-37)30(38)36-18-24-10-6-12-28(33)29(24)34)23-9-5-11-25(16-23)40-20-22-8-4-7-21(15-22)17-35/h4-12,15-16H,13-14,18-20H2,1-3H3,(H,36,38).

What are the key properties of tert-butyl 4-[3-[(3-cyanophenyl)methoxy]phenyl]-5-[(2,3-dichlorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[3-[(3-cyanophenyl)methoxy]phenyl]-5-[(2,3-dichlorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 592.52 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(3-cyanophenyl)methoxy]phenyl]-5-[(2,3-dichlorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 161000371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).