SBVZFSAPYZZNIR-WFYKWJGLSA-N

C₃₅H₂₈F₃NO₇ — CID 122184062

About SBVZFSAPYZZNIR-WFYKWJGLSA-N

SBVZFSAPYZZNIR-WFYKWJGLSA-N (PubChem CID 122184062) has the molecular formula C₃₅H₂₈F₃NO₇ and a molecular weight of 631.60 g/mol. Its IUPAC name is [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-[3-(trifluoromethyl)anilino]benzoate.

Molecular Properties

• Compound Name: SBVZFSAPYZZNIR-WFYKWJGLSA-N
• PubChem CID: 122184062
• Molecular Formula: C₃₅H₂₈F₃NO₇
• Molecular Weight: 631.60 g/mol
• Exact Mass: 631.18
• IUPAC Name: [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-[3-(trifluoromethyl)anilino]benzoate
• SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)c3ccccc3Nc3cccc(C(F)(F)F)c3)c(OC)c2)ccc1O
• InChI: InChI=1S/C35H28F3NO7/c1-44-32-18-22(12-16-30(32)42)10-14-26(40)21-27(41)15-11-23-13-17-31(33(19-23)45-2)46-34(43)28-8-3-4-9-29(28)39-25-7-5-6-24(20-25)35(36,37)38/h3-20,39,42H,21H2,1-2H3/b14-10+,15-11+
• InChIKey: SBVZFSAPYZZNIR-WFYKWJGLSA-N
• XLogP: 7.65
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.60
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of SBVZFSAPYZZNIR-WFYKWJGLSA-N?

The IUPAC name of SBVZFSAPYZZNIR-WFYKWJGLSA-N (CID 122184062) is [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-[3-(trifluoromethyl)anilino]benzoate.

What is the SMILES notation for SBVZFSAPYZZNIR-WFYKWJGLSA-N?

The canonical SMILES for SBVZFSAPYZZNIR-WFYKWJGLSA-N is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)c3ccccc3Nc3cccc(C(F)(F)F)c3)c(OC)c2)ccc1O.

What is the InChIKey of SBVZFSAPYZZNIR-WFYKWJGLSA-N?

The InChIKey is SBVZFSAPYZZNIR-WFYKWJGLSA-N. The full InChI is InChI=1S/C35H28F3NO7/c1-44-32-18-22(12-16-30(32)42)10-14-26(40)21-27(41)15-11-23-13-17-31(33(19-23)45-2)46-34(43)28-8-3-4-9-29(28)39-25-7-5-6-24(20-25)35(36,37)38/h3-20,39,42H,21H2,1-2H3/b14-10+,15-11+.

What are the key properties of SBVZFSAPYZZNIR-WFYKWJGLSA-N?

SBVZFSAPYZZNIR-WFYKWJGLSA-N has a molecular weight of 631.60 g/mol, XLogP of 7.65, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for SBVZFSAPYZZNIR-WFYKWJGLSA-N is sourced from PubChem (CID 122184062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122184062 — identifiers, structure, computed properties (public domain)

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