4-[6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid

C34H35ClN2O6 — CID 4527951

About 4-[6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid

4-[6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (PubChem CID 4527951) has the molecular formula C34H35ClN2O6 and a molecular weight of 603.12 g/mol. Its IUPAC name is 4-[6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
• PubChem CID: 4527951
• Molecular Formula: C34H35ClN2O6
• Molecular Weight: 603.12 g/mol
• Exact Mass: 602.22
• IUPAC Name: 4-[6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
• SMILES: CCOc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C34H35ClN2O6/c1-4-42-29-17-22(11-14-28(29)43-20-21-9-12-23(35)13-10-21)33-32-25(18-34(2,3)19-27(32)38)36-24-7-5-6-8-26(24)37(33)30(39)15-16-31(40)41/h5-14,17,33,36H,4,15-16,18-20H2,1-3H3,(H,40,41)
• InChIKey: IHWWJMMQPYLNCC-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.12
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (CID 4527951) is 4-[6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is CCOc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)ccc1OCc1ccc(Cl)cc1.

What is the InChIKey of 4-[6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

The InChIKey is IHWWJMMQPYLNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClN2O6/c1-4-42-29-17-22(11-14-28(29)43-20-21-9-12-23(35)13-10-21)33-32-25(18-34(2,3)19-27(32)38)36-24-7-5-6-8-26(24)37(33)30(39)15-16-31(40)41/h5-14,17,33,36H,4,15-16,18-20H2,1-3H3,(H,40,41).

What are the key properties of 4-[6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

4-[6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid has a molecular weight of 603.12 g/mol, XLogP of 7.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is sourced from PubChem (CID 4527951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).