2-(4-cyano-3-fluorophenyl)-4-(5-ethenyl-1,3-dioxan-2-yl)benzoic acid

C20H16FNO4 — CID 67791473

IUPAC2-(4-cyano-3-fluorophenyl)-4-(5-ethenyl-1,3-dioxan-2-yl)benzoic acid
SMILESC=CC1COC(c2ccc(C(=O)O)c(-c3ccc(C#N)c(F)c3)c2)OC1
InChIInChI=1S/C20H16FNO4/c1-2-12-10-25-20(26-11-12)14-5-6-16(19(23)24)17(7-14)13-3-4-15(9-22)18(21)8-13/h2-8,12,20H,1,10-11H2,(H,23,24)
InChIKeyOCXSRABAHMGXNT-UHFFFAOYSA-N
MW353.35 g/mol
LogP3.91
Rot. Bonds4

About 2-(4-cyano-3-fluorophenyl)-4-(5-ethenyl-1,3-dioxan-2-yl)benzoic acid

2-(4-cyano-3-fluorophenyl)-4-(5-ethenyl-1,3-dioxan-2-yl)benzoic acid (PubChem CID 67791473) has the molecular formula C20H16FNO4 and a molecular weight of 353.35 g/mol. Its IUPAC name is 2-(4-cyano-3-fluorophenyl)-4-(5-ethenyl-1,3-dioxan-2-yl)benzoic acid.

Molecular Properties

Compound Name2-(4-cyano-3-fluorophenyl)-4-(5-ethenyl-1,3-dioxan-2-yl)benzoic acid
PubChem CID67791473
Molecular FormulaC20H16FNO4
Molecular Weight353.35 g/mol
Exact Mass353.11
IUPAC Name2-(4-cyano-3-fluorophenyl)-4-(5-ethenyl-1,3-dioxan-2-yl)benzoic acid
SMILESC=CC1COC(c2ccc(C(=O)O)c(-c3ccc(C#N)c(F)c3)c2)OC1
InChIInChI=1S/C20H16FNO4/c1-2-12-10-25-20(26-11-12)14-5-6-16(19(23)24)17(7-14)13-3-4-15(9-22)18(21)8-13/h2-8,12,20H,1,10-11H2,(H,23,24)
InChIKeyOCXSRABAHMGXNT-UHFFFAOYSA-N
XLogP3.91
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-3-fluorophenyl)-4-(5-ethenyl-1,3-dioxan-2-yl)benzoic acid?
The IUPAC name of 2-(4-cyano-3-fluorophenyl)-4-(5-ethenyl-1,3-dioxan-2-yl)benzoic acid (CID 67791473) is 2-(4-cyano-3-fluorophenyl)-4-(5-ethenyl-1,3-dioxan-2-yl)benzoic acid.
What is the SMILES notation for 2-(4-cyano-3-fluorophenyl)-4-(5-ethenyl-1,3-dioxan-2-yl)benzoic acid?
The canonical SMILES for 2-(4-cyano-3-fluorophenyl)-4-(5-ethenyl-1,3-dioxan-2-yl)benzoic acid is C=CC1COC(c2ccc(C(=O)O)c(-c3ccc(C#N)c(F)c3)c2)OC1.
What is the InChIKey of 2-(4-cyano-3-fluorophenyl)-4-(5-ethenyl-1,3-dioxan-2-yl)benzoic acid?
The InChIKey is OCXSRABAHMGXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO4/c1-2-12-10-25-20(26-11-12)14-5-6-16(19(23)24)17(7-14)13-3-4-15(9-22)18(21)8-13/h2-8,12,20H,1,10-11H2,(H,23,24).
What are the key properties of 2-(4-cyano-3-fluorophenyl)-4-(5-ethenyl-1,3-dioxan-2-yl)benzoic acid?
2-(4-cyano-3-fluorophenyl)-4-(5-ethenyl-1,3-dioxan-2-yl)benzoic acid has a molecular weight of 353.35 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-3-fluorophenyl)-4-(5-ethenyl-1,3-dioxan-2-yl)benzoic acid is sourced from PubChem (CID 67791473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).