ethyl 3-[1-[(4-chlorophenyl)methyl]-7-[(4-cyanophenyl)methoxy]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate

C29H26ClN3O5 — CID 22905393

About ethyl 3-[1-[(4-chlorophenyl)methyl]-7-[(4-cyanophenyl)methoxy]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate

ethyl 3-[1-[(4-chlorophenyl)methyl]-7-[(4-cyanophenyl)methoxy]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate (PubChem CID 22905393) has the molecular formula C29H26ClN3O5 and a molecular weight of 532.00 g/mol. Its IUPAC name is ethyl 3-[1-[(4-chlorophenyl)methyl]-7-[(4-cyanophenyl)methoxy]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[1-[(4-chlorophenyl)methyl]-7-[(4-cyanophenyl)methoxy]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate
• PubChem CID: 22905393
• Molecular Formula: C29H26ClN3O5
• Molecular Weight: 532.00 g/mol
• Exact Mass: 531.16
• IUPAC Name: ethyl 3-[1-[(4-chlorophenyl)methyl]-7-[(4-cyanophenyl)methoxy]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate
• SMILES: CCOC(=O)CCN1CC(=O)N(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc(C#N)cc3)cc2C1=O
• InChI: InChI=1S/C29H26ClN3O5/c1-2-37-28(35)13-14-32-18-27(34)33(17-21-7-9-23(30)10-8-21)26-12-11-24(15-25(26)29(32)36)38-19-22-5-3-20(16-31)4-6-22/h3-12,15H,2,13-14,17-19H2,1H3
• InChIKey: AQQRAFPJCNUUIM-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 99.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.00
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[(4-chlorophenyl)methyl]-7-[(4-cyanophenyl)methoxy]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate?

The IUPAC name of ethyl 3-[1-[(4-chlorophenyl)methyl]-7-[(4-cyanophenyl)methoxy]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate (CID 22905393) is ethyl 3-[1-[(4-chlorophenyl)methyl]-7-[(4-cyanophenyl)methoxy]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate.

What is the SMILES notation for ethyl 3-[1-[(4-chlorophenyl)methyl]-7-[(4-cyanophenyl)methoxy]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate?

The canonical SMILES for ethyl 3-[1-[(4-chlorophenyl)methyl]-7-[(4-cyanophenyl)methoxy]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate is CCOC(=O)CCN1CC(=O)N(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc(C#N)cc3)cc2C1=O.

What is the InChIKey of ethyl 3-[1-[(4-chlorophenyl)methyl]-7-[(4-cyanophenyl)methoxy]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate?

The InChIKey is AQQRAFPJCNUUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O5/c1-2-37-28(35)13-14-32-18-27(34)33(17-21-7-9-23(30)10-8-21)26-12-11-24(15-25(26)29(32)36)38-19-22-5-3-20(16-31)4-6-22/h3-12,15H,2,13-14,17-19H2,1H3.

What are the key properties of ethyl 3-[1-[(4-chlorophenyl)methyl]-7-[(4-cyanophenyl)methoxy]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate?

ethyl 3-[1-[(4-chlorophenyl)methyl]-7-[(4-cyanophenyl)methoxy]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate has a molecular weight of 532.00 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[1-[(4-chlorophenyl)methyl]-7-[(4-cyanophenyl)methoxy]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate is sourced from PubChem (CID 22905393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).