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

C33H34Cl2N2O4 — CID 163262296

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

tert-butyl 3-[[6-[6-(2,4-dichlorophenyl)-2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]-3-pyridinyl]methyl]azetidine-1-carboxylate (PubChem CID 163262296) has the molecular formula C33H34Cl2N2O4 and a molecular weight of 593.55 g/mol. Its IUPAC name is tert-butyl 3-[[6-[6-(2,4-dichlorophenyl)-2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]-3-pyridinyl]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[6-[6-(2,4-dichlorophenyl)-2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]-3-pyridinyl]methyl]azetidine-1-carboxylate
• PubChem CID: 163262296
• Molecular Formula: C33H34Cl2N2O4
• Molecular Weight: 593.55 g/mol
• Exact Mass: 592.19
• IUPAC Name: tert-butyl 3-[[6-[6-(2,4-dichlorophenyl)-2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]-3-pyridinyl]methyl]azetidine-1-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(CC2CN(C(=O)OC(C)(C)C)C2)cn1
• InChI: InChI=1S/C33H34Cl2N2O4/c1-33(2,3)41-32(39)37-18-21(19-37)14-20-8-13-29(36-17-20)30-25-11-9-23(31(38)40-4)15-22(25)6-5-7-27(30)26-12-10-24(34)16-28(26)35/h8-13,15-17,21H,5-7,14,18-19H2,1-4H3
• InChIKey: HHUQZDALACEIIT-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 68.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.55
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
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 3-[[6-[6-(2,4-dichlorophenyl)-2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]-3-pyridinyl]methyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[6-[6-(2,4-dichlorophenyl)-2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]-3-pyridinyl]methyl]azetidine-1-carboxylate (CID 163262296) is tert-butyl 3-[[6-[6-(2,4-dichlorophenyl)-2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]-3-pyridinyl]methyl]azetidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[[6-[6-(2,4-dichlorophenyl)-2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]-3-pyridinyl]methyl]azetidine-1-carboxylate is COC(=O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(CC2CN(C(=O)OC(C)(C)C)C2)cn1.

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

The InChIKey is HHUQZDALACEIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl2N2O4/c1-33(2,3)41-32(39)37-18-21(19-37)14-20-8-13-29(36-17-20)30-25-11-9-23(31(38)40-4)15-22(25)6-5-7-27(30)26-12-10-24(34)16-28(26)35/h8-13,15-17,21H,5-7,14,18-19H2,1-4H3.

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

tert-butyl 3-[[6-[6-(2,4-dichlorophenyl)-2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]-3-pyridinyl]methyl]azetidine-1-carboxylate has a molecular weight of 593.55 g/mol, XLogP of 7.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[6-[6-(2,4-dichlorophenyl)-2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]-3-pyridinyl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 163262296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).