About 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate
1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate (PubChem CID 118101625) has the molecular formula C34H17F6NO4
and a molecular weight of 617.50 g/mol. Its IUPAC name is 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate.
Molecular Properties
| Compound Name | 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate |
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| PubChem CID | 118101625 |
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| Molecular Formula | C34H17F6NO4 |
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| Molecular Weight | 617.50 g/mol |
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| Exact Mass | 617.11 |
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| IUPAC Name | 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate |
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| SMILES | C1=CC(=CC=C1C2=CC(=C(C(=C2)F)C3=CC(=C(C(=C3)F)C#N)F)F)OC(=O)CC(=O)OC4=CC(=C(C=C4)C5=CC=C(C=C5)F)F |
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| InChI | InChI=1S/C34H17F6NO4/c35-22-5-1-19(2-6-22)25-10-9-24(15-29(25)38)45-33(43)16-32(42)44-23-7-3-18(4-8-23)20-11-30(39)34(31(40)12-20)21-13-27(36)26(17-41)28(37)14-21/h1-15H,16H2 |
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| InChIKey | XRQLDCPNVMCMED-UHFFFAOYSA-N |
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| XLogP | 8.50 |
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| TPSA | 76.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 45 |
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| Complexity | 1030 |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 617.50 |
| LogP ≤ 5 | 8.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate?
The IUPAC name of 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate (CID 118101625) is 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate.
What is the SMILES notation for 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate?
The canonical SMILES for 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate is C1=CC(=CC=C1C2=CC(=C(C(=C2)F)C3=CC(=C(C(=C3)F)C#N)F)F)OC(=O)CC(=O)OC4=CC(=C(C=C4)C5=CC=C(C=C5)F)F.
What is the InChIKey of 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate?
The InChIKey is XRQLDCPNVMCMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H17F6NO4/c35-22-5-1-19(2-6-22)25-10-9-24(15-29(25)38)45-33(43)16-32(42)44-23-7-3-18(4-8-23)20-11-30(39)34(31(40)12-20)21-13-27(36)26(17-41)28(37)14-21/h1-15H,16H2.
What are the key properties of 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate?
1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate has a molecular weight of 617.50 g/mol, XLogP of 8.50, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate is sourced from PubChem (CID 118101625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).