4-[3-chloro-4-[[2-[4-chloro-2-(3-fluoro-5-methylbenzoyl)phenoxy]acetyl]amino]phenyl]-2,2-dimethyl-N-morpholin-4-ylbut-3-ynamide

C32H30Cl2FN3O5 — CID 58618197

About 4-[3-chloro-4-[[2-[4-chloro-2-(3-fluoro-5-methylbenzoyl)phenoxy]acetyl]amino]phenyl]-2,2-dimethyl-N-morpholin-4-ylbut-3-ynamide

4-[3-chloro-4-[[2-[4-chloro-2-(3-fluoro-5-methylbenzoyl)phenoxy]acetyl]amino]phenyl]-2,2-dimethyl-N-morpholin-4-ylbut-3-ynamide (PubChem CID 58618197) has the molecular formula C32H30Cl2FN3O5 and a molecular weight of 626.51 g/mol. Its IUPAC name is 4-[3-chloro-4-[[2-[4-chloro-2-(3-fluoro-5-methylbenzoyl)phenoxy]acetyl]amino]phenyl]-2,2-dimethyl-N-morpholin-4-ylbut-3-ynamide.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[[2-[4-chloro-2-(3-fluoro-5-methylbenzoyl)phenoxy]acetyl]amino]phenyl]-2,2-dimethyl-N-morpholin-4-ylbut-3-ynamide
• PubChem CID: 58618197
• Molecular Formula: C32H30Cl2FN3O5
• Molecular Weight: 626.51 g/mol
• Exact Mass: 625.15
• IUPAC Name: 4-[3-chloro-4-[[2-[4-chloro-2-(3-fluoro-5-methylbenzoyl)phenoxy]acetyl]amino]phenyl]-2,2-dimethyl-N-morpholin-4-ylbut-3-ynamide
• SMILES: Cc1cc(F)cc(C(=O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(C#CC(C)(C)C(=O)NN3CCOCC3)cc2Cl)c1
• InChI: InChI=1S/C32H30Cl2FN3O5/c1-20-14-22(17-24(35)15-20)30(40)25-18-23(33)5-7-28(25)43-19-29(39)36-27-6-4-21(16-26(27)34)8-9-32(2,3)31(41)37-38-10-12-42-13-11-38/h4-7,14-18H,10-13,19H2,1-3H3,(H,36,39)(H,37,41)
• InChIKey: VTOQXOZGMRUZCA-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.51
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[[2-[4-chloro-2-(3-fluoro-5-methylbenzoyl)phenoxy]acetyl]amino]phenyl]-2,2-dimethyl-N-morpholin-4-ylbut-3-ynamide?

The IUPAC name of 4-[3-chloro-4-[[2-[4-chloro-2-(3-fluoro-5-methylbenzoyl)phenoxy]acetyl]amino]phenyl]-2,2-dimethyl-N-morpholin-4-ylbut-3-ynamide (CID 58618197) is 4-[3-chloro-4-[[2-[4-chloro-2-(3-fluoro-5-methylbenzoyl)phenoxy]acetyl]amino]phenyl]-2,2-dimethyl-N-morpholin-4-ylbut-3-ynamide.

What is the SMILES notation for 4-[3-chloro-4-[[2-[4-chloro-2-(3-fluoro-5-methylbenzoyl)phenoxy]acetyl]amino]phenyl]-2,2-dimethyl-N-morpholin-4-ylbut-3-ynamide?

The canonical SMILES for 4-[3-chloro-4-[[2-[4-chloro-2-(3-fluoro-5-methylbenzoyl)phenoxy]acetyl]amino]phenyl]-2,2-dimethyl-N-morpholin-4-ylbut-3-ynamide is Cc1cc(F)cc(C(=O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(C#CC(C)(C)C(=O)NN3CCOCC3)cc2Cl)c1.

What is the InChIKey of 4-[3-chloro-4-[[2-[4-chloro-2-(3-fluoro-5-methylbenzoyl)phenoxy]acetyl]amino]phenyl]-2,2-dimethyl-N-morpholin-4-ylbut-3-ynamide?

The InChIKey is VTOQXOZGMRUZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2FN3O5/c1-20-14-22(17-24(35)15-20)30(40)25-18-23(33)5-7-28(25)43-19-29(39)36-27-6-4-21(16-26(27)34)8-9-32(2,3)31(41)37-38-10-12-42-13-11-38/h4-7,14-18H,10-13,19H2,1-3H3,(H,36,39)(H,37,41).

What are the key properties of 4-[3-chloro-4-[[2-[4-chloro-2-(3-fluoro-5-methylbenzoyl)phenoxy]acetyl]amino]phenyl]-2,2-dimethyl-N-morpholin-4-ylbut-3-ynamide?

4-[3-chloro-4-[[2-[4-chloro-2-(3-fluoro-5-methylbenzoyl)phenoxy]acetyl]amino]phenyl]-2,2-dimethyl-N-morpholin-4-ylbut-3-ynamide has a molecular weight of 626.51 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[[2-[4-chloro-2-(3-fluoro-5-methylbenzoyl)phenoxy]acetyl]amino]phenyl]-2,2-dimethyl-N-morpholin-4-ylbut-3-ynamide is sourced from PubChem (CID 58618197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).