[2-ethoxy-4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate

C30H30N2O4 — CID 17065092

About [2-ethoxy-4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate

[2-ethoxy-4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate (PubChem CID 17065092) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is [2-ethoxy-4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
• PubChem CID: 17065092
• Molecular Formula: C30H30N2O4
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.22
• IUPAC Name: [2-ethoxy-4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
• SMILES: CCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(C)cc2)C3)ccc1OC(C)=O
• InChI: InChI=1S/C30H30N2O4/c1-4-35-28-17-21(13-14-27(28)36-19(3)33)30-29-25(31-23-7-5-6-8-24(23)32-30)15-22(16-26(29)34)20-11-9-18(2)10-12-20/h5-14,17,22,30-32H,4,15-16H2,1-3H3
• InChIKey: QHMDXCCUYYEVTI-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate?

The IUPAC name of [2-ethoxy-4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate (CID 17065092) is [2-ethoxy-4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate.

What is the SMILES notation for [2-ethoxy-4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate?

The canonical SMILES for [2-ethoxy-4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate is CCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(C)cc2)C3)ccc1OC(C)=O.

What is the InChIKey of [2-ethoxy-4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate?

The InChIKey is QHMDXCCUYYEVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-4-35-28-17-21(13-14-27(28)36-19(3)33)30-29-25(31-23-7-5-6-8-24(23)32-30)15-22(16-26(29)34)20-11-9-18(2)10-12-20/h5-14,17,22,30-32H,4,15-16H2,1-3H3.

What are the key properties of [2-ethoxy-4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate?

[2-ethoxy-4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate has a molecular weight of 482.58 g/mol, XLogP of 6.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate is sourced from PubChem (CID 17065092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).