(E)-3-[3-fluoro-4-(6-hydroxy-3-methyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid

C26H19FO4 — CID 11495320

About (E)-3-[3-fluoro-4-(6-hydroxy-3-methyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid

(E)-3-[3-fluoro-4-(6-hydroxy-3-methyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid (PubChem CID 11495320) has the molecular formula C26H19FO4 and a molecular weight of 414.43 g/mol. Its IUPAC name is (E)-3-[3-fluoro-4-(6-hydroxy-3-methyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-fluoro-4-(6-hydroxy-3-methyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid
• PubChem CID: 11495320
• Molecular Formula: C26H19FO4
• Molecular Weight: 414.43 g/mol
• Exact Mass: 414.13
• IUPAC Name: (E)-3-[3-fluoro-4-(6-hydroxy-3-methyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid
• SMILES: Cc1cc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2F)c1-c1ccccc1
• InChI: InChI=1S/C26H19FO4/c1-16-13-19-15-20(28)9-10-21(19)26(25(16)18-5-3-2-4-6-18)31-23-11-7-17(14-22(23)27)8-12-24(29)30/h2-15,28H,1H3,(H,29,30)/b12-8+
• InChIKey: WTFDOJISMRWHQM-XYOKQWHBSA-N
• XLogP: 6.55
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.43
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-4-(6-hydroxy-3-methyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3-fluoro-4-(6-hydroxy-3-methyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid (CID 11495320) is (E)-3-[3-fluoro-4-(6-hydroxy-3-methyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3-fluoro-4-(6-hydroxy-3-methyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3-fluoro-4-(6-hydroxy-3-methyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid is Cc1cc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2F)c1-c1ccccc1.

What is the InChIKey of (E)-3-[3-fluoro-4-(6-hydroxy-3-methyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid?

The InChIKey is WTFDOJISMRWHQM-XYOKQWHBSA-N. The full InChI is InChI=1S/C26H19FO4/c1-16-13-19-15-20(28)9-10-21(19)26(25(16)18-5-3-2-4-6-18)31-23-11-7-17(14-22(23)27)8-12-24(29)30/h2-15,28H,1H3,(H,29,30)/b12-8+.

What are the key properties of (E)-3-[3-fluoro-4-(6-hydroxy-3-methyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid?

(E)-3-[3-fluoro-4-(6-hydroxy-3-methyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid has a molecular weight of 414.43 g/mol, XLogP of 6.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-fluoro-4-(6-hydroxy-3-methyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 11495320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).