1,1-bis(4-fluorophenyl)prop-1-en-2-yl (2S)-2-[(2-acetyloxy-3-methoxybenzoyl)amino]propanoate

C28H25F2NO6 — CID 177338353

About 1,1-bis(4-fluorophenyl)prop-1-en-2-yl (2S)-2-[(2-acetyloxy-3-methoxybenzoyl)amino]propanoate

1,1-bis(4-fluorophenyl)prop-1-en-2-yl (2S)-2-[(2-acetyloxy-3-methoxybenzoyl)amino]propanoate (PubChem CID 177338353) has the molecular formula C28H25F2NO6 and a molecular weight of 509.51 g/mol. Its IUPAC name is 1,1-bis(4-fluorophenyl)prop-1-en-2-yl (2S)-2-[(2-acetyloxy-3-methoxybenzoyl)amino]propanoate.

Molecular Properties

• Compound Name: 1,1-bis(4-fluorophenyl)prop-1-en-2-yl (2S)-2-[(2-acetyloxy-3-methoxybenzoyl)amino]propanoate
• PubChem CID: 177338353
• Molecular Formula: C28H25F2NO6
• Molecular Weight: 509.51 g/mol
• Exact Mass: 509.16
• IUPAC Name: 1,1-bis(4-fluorophenyl)prop-1-en-2-yl (2S)-2-[(2-acetyloxy-3-methoxybenzoyl)amino]propanoate
• SMILES: COc1cccc(C(=O)N[C@@H](C)C(=O)OC(C)=C(c2ccc(F)cc2)c2ccc(F)cc2)c1OC(C)=O
• InChI: InChI=1S/C28H25F2NO6/c1-16(31-27(33)23-6-5-7-24(35-4)26(23)37-18(3)32)28(34)36-17(2)25(19-8-12-21(29)13-9-19)20-10-14-22(30)15-11-20/h5-16H,1-4H3,(H,31,33)/t16-/m0/s1
• InChIKey: MTSCVRLICVUAKA-INIZCTEOSA-N
• XLogP: 5.04
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.51
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(4-fluorophenyl)prop-1-en-2-yl (2S)-2-[(2-acetyloxy-3-methoxybenzoyl)amino]propanoate?

The IUPAC name of 1,1-bis(4-fluorophenyl)prop-1-en-2-yl (2S)-2-[(2-acetyloxy-3-methoxybenzoyl)amino]propanoate (CID 177338353) is 1,1-bis(4-fluorophenyl)prop-1-en-2-yl (2S)-2-[(2-acetyloxy-3-methoxybenzoyl)amino]propanoate.

What is the SMILES notation for 1,1-bis(4-fluorophenyl)prop-1-en-2-yl (2S)-2-[(2-acetyloxy-3-methoxybenzoyl)amino]propanoate?

The canonical SMILES for 1,1-bis(4-fluorophenyl)prop-1-en-2-yl (2S)-2-[(2-acetyloxy-3-methoxybenzoyl)amino]propanoate is COc1cccc(C(=O)N[C@@H](C)C(=O)OC(C)=C(c2ccc(F)cc2)c2ccc(F)cc2)c1OC(C)=O.

What is the InChIKey of 1,1-bis(4-fluorophenyl)prop-1-en-2-yl (2S)-2-[(2-acetyloxy-3-methoxybenzoyl)amino]propanoate?

The InChIKey is MTSCVRLICVUAKA-INIZCTEOSA-N. The full InChI is InChI=1S/C28H25F2NO6/c1-16(31-27(33)23-6-5-7-24(35-4)26(23)37-18(3)32)28(34)36-17(2)25(19-8-12-21(29)13-9-19)20-10-14-22(30)15-11-20/h5-16H,1-4H3,(H,31,33)/t16-/m0/s1.

What are the key properties of 1,1-bis(4-fluorophenyl)prop-1-en-2-yl (2S)-2-[(2-acetyloxy-3-methoxybenzoyl)amino]propanoate?

1,1-bis(4-fluorophenyl)prop-1-en-2-yl (2S)-2-[(2-acetyloxy-3-methoxybenzoyl)amino]propanoate has a molecular weight of 509.51 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-bis(4-fluorophenyl)prop-1-en-2-yl (2S)-2-[(2-acetyloxy-3-methoxybenzoyl)amino]propanoate is sourced from PubChem (CID 177338353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).