URUAVOWDJDGGDA-UHFFFAOYSA-N

C₁₇H₈Cl₂F₂O₂ — CID 91717061

About URUAVOWDJDGGDA-UHFFFAOYSA-N

URUAVOWDJDGGDA-UHFFFAOYSA-N (PubChem CID 91717061) has the molecular formula C₁₇H₈Cl₂F₂O₂ and a molecular weight of 353.15 g/mol. Its IUPAC name is (2,4-dichloronaphthalen-1-yl) 3,4-difluorobenzoate.

Molecular Properties

• Compound Name: URUAVOWDJDGGDA-UHFFFAOYSA-N
• PubChem CID: 91717061
• Molecular Formula: C₁₇H₈Cl₂F₂O₂
• Molecular Weight: 353.15 g/mol
• Exact Mass: 351.99
• IUPAC Name: (2,4-dichloronaphthalen-1-yl) 3,4-difluorobenzoate
• SMILES: O=C(Oc1c(Cl)cc(Cl)c2ccccc12)c1ccc(F)c(F)c1
• InChI: InChI=1S/C17H8Cl2F2O2/c18-12-8-13(19)16(11-4-2-1-3-10(11)12)23-17(22)9-5-6-14(20)15(21)7-9/h1-8H
• InChIKey: URUAVOWDJDGGDA-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	353.15
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of URUAVOWDJDGGDA-UHFFFAOYSA-N?

The IUPAC name of URUAVOWDJDGGDA-UHFFFAOYSA-N (CID 91717061) is (2,4-dichloronaphthalen-1-yl) 3,4-difluorobenzoate.

What is the SMILES notation for URUAVOWDJDGGDA-UHFFFAOYSA-N?

The canonical SMILES for URUAVOWDJDGGDA-UHFFFAOYSA-N is O=C(Oc1c(Cl)cc(Cl)c2ccccc12)c1ccc(F)c(F)c1.

What is the InChIKey of URUAVOWDJDGGDA-UHFFFAOYSA-N?

The InChIKey is URUAVOWDJDGGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl2F2O2/c18-12-8-13(19)16(11-4-2-1-3-10(11)12)23-17(22)9-5-6-14(20)15(21)7-9/h1-8H.

What are the key properties of URUAVOWDJDGGDA-UHFFFAOYSA-N?

URUAVOWDJDGGDA-UHFFFAOYSA-N has a molecular weight of 353.15 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for URUAVOWDJDGGDA-UHFFFAOYSA-N is sourced from PubChem (CID 91717061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91717061 — identifiers, structure, computed properties (public domain)

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