2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;phenyl acetate

C39H42ClN5O6 — CID 91336505

About 2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;phenyl acetate

2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;phenyl acetate (PubChem CID 91336505) has the molecular formula C39H42ClN5O6 and a molecular weight of 712.25 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;phenyl acetate.

Molecular Properties

• Compound Name: 2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;phenyl acetate
• PubChem CID: 91336505
• Molecular Formula: C39H42ClN5O6
• Molecular Weight: 712.25 g/mol
• Exact Mass: 711.28
• IUPAC Name: 2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;phenyl acetate
• SMILES: CC(=O)Oc1ccccc1.Cc1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC(=O)C(C(=O)C(C)(C)C)n3nnc4ccccc43)c2)c(C)c1
• InChI: InChI=1S/C31H34ClN5O4.C8H8O2/c1-19-12-15-26(20(2)17-19)41-16-8-11-27(38)33-21-13-14-22(32)24(18-21)34-30(40)28(29(39)31(3,4)5)37-25-10-7-6-9-23(25)35-36-37;1-7(9)10-8-5-3-2-4-6-8/h6-7,9-10,12-15,17-18,28H,8,11,16H2,1-5H3,(H,33,38)(H,34,40);2-6H,1H3
• InChIKey: PISUPYLFTRZKAT-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 141.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.25
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;phenyl acetate?

The IUPAC name of 2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;phenyl acetate (CID 91336505) is 2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;phenyl acetate.

What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;phenyl acetate?

The canonical SMILES for 2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;phenyl acetate is CC(=O)Oc1ccccc1.Cc1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC(=O)C(C(=O)C(C)(C)C)n3nnc4ccccc43)c2)c(C)c1.

What is the InChIKey of 2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;phenyl acetate?

The InChIKey is PISUPYLFTRZKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN5O4.C8H8O2/c1-19-12-15-26(20(2)17-19)41-16-8-11-27(38)33-21-13-14-22(32)24(18-21)34-30(40)28(29(39)31(3,4)5)37-25-10-7-6-9-23(25)35-36-37;1-7(9)10-8-5-3-2-4-6-8/h6-7,9-10,12-15,17-18,28H,8,11,16H2,1-5H3,(H,33,38)(H,34,40);2-6H,1H3.

What are the key properties of 2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;phenyl acetate?

2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;phenyl acetate has a molecular weight of 712.25 g/mol, XLogP of 7.91, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;phenyl acetate is sourced from PubChem (CID 91336505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).