benzhydryl 4-[6-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-8,9-dihydro-7H-benzo[7]annulen-3-yl]benzoate

C45H44N2O4 — CID 22616367

About benzhydryl 4-[6-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-8,9-dihydro-7H-benzo[7]annulen-3-yl]benzoate

benzhydryl 4-[6-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-8,9-dihydro-7H-benzo[7]annulen-3-yl]benzoate (PubChem CID 22616367) has the molecular formula C45H44N2O4 and a molecular weight of 676.86 g/mol. Its IUPAC name is benzhydryl 4-[6-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-8,9-dihydro-7H-benzo[7]annulen-3-yl]benzoate.

Molecular Properties

• Compound Name: benzhydryl 4-[6-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-8,9-dihydro-7H-benzo[7]annulen-3-yl]benzoate
• PubChem CID: 22616367
• Molecular Formula: C45H44N2O4
• Molecular Weight: 676.86 g/mol
• Exact Mass: 676.33
• IUPAC Name: benzhydryl 4-[6-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-8,9-dihydro-7H-benzo[7]annulen-3-yl]benzoate
• SMILES: CN(Cc1ccc(NC(=O)C2=Cc3cc(-c4ccc(C(=O)OC(c5ccccc5)c5ccccc5)cc4)ccc3CCC2)cc1)C1CCOCC1
• InChI: InChI=1S/C45H44N2O4/c1-47(42-25-27-50-28-26-42)31-32-15-23-41(24-16-32)46-44(48)39-14-8-13-33-19-22-38(29-40(33)30-39)34-17-20-37(21-18-34)45(49)51-43(35-9-4-2-5-10-35)36-11-6-3-7-12-36/h2-7,9-12,15-24,29-30,42-43H,8,13-14,25-28,31H2,1H3,(H,46,48)
• InChIKey: OSZRMCQKWDGBRC-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.86
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzhydryl 4-[6-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-8,9-dihydro-7H-benzo[7]annulen-3-yl]benzoate?

The IUPAC name of benzhydryl 4-[6-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-8,9-dihydro-7H-benzo[7]annulen-3-yl]benzoate (CID 22616367) is benzhydryl 4-[6-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-8,9-dihydro-7H-benzo[7]annulen-3-yl]benzoate.

What is the SMILES notation for benzhydryl 4-[6-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-8,9-dihydro-7H-benzo[7]annulen-3-yl]benzoate?

The canonical SMILES for benzhydryl 4-[6-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-8,9-dihydro-7H-benzo[7]annulen-3-yl]benzoate is CN(Cc1ccc(NC(=O)C2=Cc3cc(-c4ccc(C(=O)OC(c5ccccc5)c5ccccc5)cc4)ccc3CCC2)cc1)C1CCOCC1.

What is the InChIKey of benzhydryl 4-[6-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-8,9-dihydro-7H-benzo[7]annulen-3-yl]benzoate?

The InChIKey is OSZRMCQKWDGBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44N2O4/c1-47(42-25-27-50-28-26-42)31-32-15-23-41(24-16-32)46-44(48)39-14-8-13-33-19-22-38(29-40(33)30-39)34-17-20-37(21-18-34)45(49)51-43(35-9-4-2-5-10-35)36-11-6-3-7-12-36/h2-7,9-12,15-24,29-30,42-43H,8,13-14,25-28,31H2,1H3,(H,46,48).

What are the key properties of benzhydryl 4-[6-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-8,9-dihydro-7H-benzo[7]annulen-3-yl]benzoate?

benzhydryl 4-[6-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-8,9-dihydro-7H-benzo[7]annulen-3-yl]benzoate has a molecular weight of 676.86 g/mol, XLogP of 9.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 4-[6-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-8,9-dihydro-7H-benzo[7]annulen-3-yl]benzoate is sourced from PubChem (CID 22616367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).