[[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]-hydroxymethyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid

C25H29F3NO10P — CID 71014435

About [[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]-hydroxymethyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid

[[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]-hydroxymethyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid (PubChem CID 71014435) has the molecular formula C25H29F3NO10P and a molecular weight of 591.47 g/mol. Its IUPAC name is [[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]-hydroxymethyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid.

Molecular Properties

• Compound Name: [[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]-hydroxymethyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
• PubChem CID: 71014435
• Molecular Formula: C25H29F3NO10P
• Molecular Weight: 591.47 g/mol
• Exact Mass: 591.15
• IUPAC Name: [[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]-hydroxymethyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
• SMILES: CCOC(=O)COc1ccc(C(O)P(=O)(O)CCC(NC(=O)OCc2ccccc2)C(=O)OC)cc1C(F)(F)F
• InChI: InChI=1S/C25H29F3NO10P/c1-3-37-21(30)15-38-20-10-9-17(13-18(20)25(26,27)28)23(32)40(34,35)12-11-19(22(31)36-2)29-24(33)39-14-16-7-5-4-6-8-16/h4-10,13,19,23,32H,3,11-12,14-15H2,1-2H3,(H,29,33)(H,34,35)
• InChIKey: OADYJYPBCYIUSD-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 157.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.47
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]-hydroxymethyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid?

The IUPAC name of [[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]-hydroxymethyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid (CID 71014435) is [[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]-hydroxymethyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid.

What is the SMILES notation for [[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]-hydroxymethyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid?

The canonical SMILES for [[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]-hydroxymethyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid is CCOC(=O)COc1ccc(C(O)P(=O)(O)CCC(NC(=O)OCc2ccccc2)C(=O)OC)cc1C(F)(F)F.

What is the InChIKey of [[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]-hydroxymethyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid?

The InChIKey is OADYJYPBCYIUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3NO10P/c1-3-37-21(30)15-38-20-10-9-17(13-18(20)25(26,27)28)23(32)40(34,35)12-11-19(22(31)36-2)29-24(33)39-14-16-7-5-4-6-8-16/h4-10,13,19,23,32H,3,11-12,14-15H2,1-2H3,(H,29,33)(H,34,35).

What are the key properties of [[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]-hydroxymethyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid?

[[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]-hydroxymethyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid has a molecular weight of 591.47 g/mol, XLogP of 3.77, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]-hydroxymethyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid is sourced from PubChem (CID 71014435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).