tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C38H42Cl4N2O7 — CID 66590283

About tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 66590283) has the molecular formula C38H42Cl4N2O7 and a molecular weight of 780.57 g/mol. Its IUPAC name is tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 66590283
• Molecular Formula: C38H42Cl4N2O7
• Molecular Weight: 780.57 g/mol
• Exact Mass: 778.17
• IUPAC Name: tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: COCOCC1C(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)=C(c2ccc(OCCOc3c(Cl)cccc3Cl)cc2)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C38H42Cl4N2O7/c1-38(2,3)51-37(46)43-18-17-28(24-11-15-27(16-12-24)49-19-20-50-35-30(40)9-6-10-31(35)41)33(32(43)22-48-23-47-4)36(45)44(26-13-14-26)21-25-7-5-8-29(39)34(25)42/h5-12,15-16,26,32H,13-14,17-23H2,1-4H3
• InChIKey: XHUOTUGJLOQIQK-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 86.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.57
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 66590283) is tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is COCOCC1C(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)=C(c2ccc(OCCOc3c(Cl)cccc3Cl)cc2)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is XHUOTUGJLOQIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42Cl4N2O7/c1-38(2,3)51-37(46)43-18-17-28(24-11-15-27(16-12-24)49-19-20-50-35-30(40)9-6-10-31(35)41)33(32(43)22-48-23-47-4)36(45)44(26-13-14-26)21-25-7-5-8-29(39)34(25)42/h5-12,15-16,26,32H,13-14,17-23H2,1-4H3.

What are the key properties of tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 780.57 g/mol, XLogP of 9.33, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 66590283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).