[difluoro-[4-[(E)-2-(4-fluorobenzoyl)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-phenylpent-4-enyl]phenyl]methyl]phosphonic acid

C34H28F3N2O5P — CID 23646523

IUPAC[difluoro-[4-[(E)-2-(4-fluorobenzoyl)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-phenylpent-4-enyl]phenyl]methyl]phosphonic acid
SMILESCc1noc(-c2ccc(C(C/C=C/c3ccccc3)(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)C(=O)c3ccc(F)cc3)cc2)n1
InChIInChI=1S/C34H28F3N2O5P/c1-23-38-32(44-39-23)27-11-17-28(18-12-27)33(21-5-8-24-6-3-2-4-7-24,31(40)26-13-19-30(35)20-14-26)22-25-9-15-29(16-10-25)34(36,37)45(41,42)43/h2-20H,21-22H2,1H3,(H2,41,42,43)/b8-5+
InChIKeyPESRLXVHZYZSRI-VMPITWQZSA-N
MW632.58 g/mol
LogP7.88
Rot. Bonds11

About [difluoro-[4-[(E)-2-(4-fluorobenzoyl)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-phenylpent-4-enyl]phenyl]methyl]phosphonic acid

[difluoro-[4-[(E)-2-(4-fluorobenzoyl)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-phenylpent-4-enyl]phenyl]methyl]phosphonic acid (PubChem CID 23646523) has the molecular formula C34H28F3N2O5P and a molecular weight of 632.58 g/mol. Its IUPAC name is [difluoro-[4-[(E)-2-(4-fluorobenzoyl)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-phenylpent-4-enyl]phenyl]methyl]phosphonic acid.

Molecular Properties

Compound Name[difluoro-[4-[(E)-2-(4-fluorobenzoyl)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-phenylpent-4-enyl]phenyl]methyl]phosphonic acid
PubChem CID23646523
Molecular FormulaC34H28F3N2O5P
Molecular Weight632.58 g/mol
Exact Mass632.17
IUPAC Name[difluoro-[4-[(E)-2-(4-fluorobenzoyl)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-phenylpent-4-enyl]phenyl]methyl]phosphonic acid
SMILESCc1noc(-c2ccc(C(C/C=C/c3ccccc3)(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)C(=O)c3ccc(F)cc3)cc2)n1
InChIInChI=1S/C34H28F3N2O5P/c1-23-38-32(44-39-23)27-11-17-28(18-12-27)33(21-5-8-24-6-3-2-4-7-24,31(40)26-13-19-30(35)20-14-26)22-25-9-15-29(16-10-25)34(36,37)45(41,42)43/h2-20H,21-22H2,1H3,(H2,41,42,43)/b8-5+
InChIKeyPESRLXVHZYZSRI-VMPITWQZSA-N
XLogP7.88
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.58
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [difluoro-[4-[(E)-2-(4-fluorobenzoyl)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-phenylpent-4-enyl]phenyl]methyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [difluoro-[4-[(E)-2-(4-fluorobenzoyl)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-phenylpent-4-enyl]phenyl]methyl]phosphonic acid?
The IUPAC name of [difluoro-[4-[(E)-2-(4-fluorobenzoyl)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-phenylpent-4-enyl]phenyl]methyl]phosphonic acid (CID 23646523) is [difluoro-[4-[(E)-2-(4-fluorobenzoyl)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-phenylpent-4-enyl]phenyl]methyl]phosphonic acid.
What is the SMILES notation for [difluoro-[4-[(E)-2-(4-fluorobenzoyl)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-phenylpent-4-enyl]phenyl]methyl]phosphonic acid?
The canonical SMILES for [difluoro-[4-[(E)-2-(4-fluorobenzoyl)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-phenylpent-4-enyl]phenyl]methyl]phosphonic acid is Cc1noc(-c2ccc(C(C/C=C/c3ccccc3)(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)C(=O)c3ccc(F)cc3)cc2)n1.
What is the InChIKey of [difluoro-[4-[(E)-2-(4-fluorobenzoyl)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-phenylpent-4-enyl]phenyl]methyl]phosphonic acid?
The InChIKey is PESRLXVHZYZSRI-VMPITWQZSA-N. The full InChI is InChI=1S/C34H28F3N2O5P/c1-23-38-32(44-39-23)27-11-17-28(18-12-27)33(21-5-8-24-6-3-2-4-7-24,31(40)26-13-19-30(35)20-14-26)22-25-9-15-29(16-10-25)34(36,37)45(41,42)43/h2-20H,21-22H2,1H3,(H2,41,42,43)/b8-5+.
What are the key properties of [difluoro-[4-[(E)-2-(4-fluorobenzoyl)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-phenylpent-4-enyl]phenyl]methyl]phosphonic acid?
[difluoro-[4-[(E)-2-(4-fluorobenzoyl)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-phenylpent-4-enyl]phenyl]methyl]phosphonic acid has a molecular weight of 632.58 g/mol, XLogP of 7.88, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[4-[(E)-2-(4-fluorobenzoyl)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-phenylpent-4-enyl]phenyl]methyl]phosphonic acid is sourced from PubChem (CID 23646523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).