tert-butyl (3S)-3-[4-[6-(2,4-dichlorophenyl)-2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]anilino]pyrrolidine-1-carboxylate

C34H36Cl2N2O4 — CID 175953281

About tert-butyl (3S)-3-[4-[6-(2,4-dichlorophenyl)-2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]anilino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[4-[6-(2,4-dichlorophenyl)-2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]anilino]pyrrolidine-1-carboxylate (PubChem CID 175953281) has the molecular formula C34H36Cl2N2O4 and a molecular weight of 607.58 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-[6-(2,4-dichlorophenyl)-2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]anilino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[4-[6-(2,4-dichlorophenyl)-2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]anilino]pyrrolidine-1-carboxylate
• PubChem CID: 175953281
• Molecular Formula: C34H36Cl2N2O4
• Molecular Weight: 607.58 g/mol
• Exact Mass: 606.21
• IUPAC Name: tert-butyl (3S)-3-[4-[6-(2,4-dichlorophenyl)-2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]anilino]pyrrolidine-1-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(N[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc1
• InChI: InChI=1S/C34H36Cl2N2O4/c1-34(2,3)42-33(40)38-17-16-26(20-38)37-25-12-8-21(9-13-25)31-27-14-10-23(32(39)41-4)18-22(27)6-5-7-29(31)28-15-11-24(35)19-30(28)36/h8-15,18-19,26,37H,5-7,16-17,20H2,1-4H3/t26-/m0/s1
• InChIKey: WQAYGGIVRYOHPH-SANMLTNESA-N
• XLogP: 8.50
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.58
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-[6-(2,4-dichlorophenyl)-2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]anilino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[4-[6-(2,4-dichlorophenyl)-2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]anilino]pyrrolidine-1-carboxylate (CID 175953281) is tert-butyl (3S)-3-[4-[6-(2,4-dichlorophenyl)-2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]anilino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[4-[6-(2,4-dichlorophenyl)-2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]anilino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[4-[6-(2,4-dichlorophenyl)-2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]anilino]pyrrolidine-1-carboxylate is COC(=O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(N[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc1.

What is the InChIKey of tert-butyl (3S)-3-[4-[6-(2,4-dichlorophenyl)-2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]anilino]pyrrolidine-1-carboxylate?

The InChIKey is WQAYGGIVRYOHPH-SANMLTNESA-N. The full InChI is InChI=1S/C34H36Cl2N2O4/c1-34(2,3)42-33(40)38-17-16-26(20-38)37-25-12-8-21(9-13-25)31-27-14-10-23(32(39)41-4)18-22(27)6-5-7-29(31)28-15-11-24(35)19-30(28)36/h8-15,18-19,26,37H,5-7,16-17,20H2,1-4H3/t26-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[4-[6-(2,4-dichlorophenyl)-2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]anilino]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[4-[6-(2,4-dichlorophenyl)-2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]anilino]pyrrolidine-1-carboxylate has a molecular weight of 607.58 g/mol, XLogP of 8.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[4-[6-(2,4-dichlorophenyl)-2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]anilino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175953281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).