methyl 3-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate

C40H37NO3 — CID 70013770

About methyl 3-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate

methyl 3-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate (PubChem CID 70013770) has the molecular formula C40H37NO3 and a molecular weight of 579.74 g/mol. Its IUPAC name is methyl 3-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate
• PubChem CID: 70013770
• Molecular Formula: C40H37NO3
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.28
• IUPAC Name: methyl 3-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate
• SMILES: COC(=O)c1cccc(-c2cccc(CC(=O)N(Cc3ccccc3)C3c4ccccc4CCC3Cc3ccccc3)c2)c1
• InChI: InChI=1S/C40H37NO3/c1-44-40(43)36-20-11-19-34(27-36)33-18-10-16-31(25-33)26-38(42)41(28-30-14-6-3-7-15-30)39-35(24-29-12-4-2-5-13-29)23-22-32-17-8-9-21-37(32)39/h2-21,25,27,35,39H,22-24,26,28H2,1H3
• InChIKey: CZKPIRHTPCRASD-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate?

The IUPAC name of methyl 3-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate (CID 70013770) is methyl 3-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate.

What is the SMILES notation for methyl 3-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate?

The canonical SMILES for methyl 3-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate is COC(=O)c1cccc(-c2cccc(CC(=O)N(Cc3ccccc3)C3c4ccccc4CCC3Cc3ccccc3)c2)c1.

What is the InChIKey of methyl 3-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate?

The InChIKey is CZKPIRHTPCRASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37NO3/c1-44-40(43)36-20-11-19-34(27-36)33-18-10-16-31(25-33)26-38(42)41(28-30-14-6-3-7-15-30)39-35(24-29-12-4-2-5-13-29)23-22-32-17-8-9-21-37(32)39/h2-21,25,27,35,39H,22-24,26,28H2,1H3.

What are the key properties of methyl 3-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate?

methyl 3-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate has a molecular weight of 579.74 g/mol, XLogP of 8.26, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate is sourced from PubChem (CID 70013770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).