(E)-3-[4-[3-butyl-6-hydroxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid

C30H28O5 — CID 25211774

About (E)-3-[4-[3-butyl-6-hydroxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid

(E)-3-[4-[3-butyl-6-hydroxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid (PubChem CID 25211774) has the molecular formula C30H28O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is (E)-3-[4-[3-butyl-6-hydroxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[3-butyl-6-hydroxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
• PubChem CID: 25211774
• Molecular Formula: C30H28O5
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.19
• IUPAC Name: (E)-3-[4-[3-butyl-6-hydroxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
• SMILES: CCCCc1cc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccc(OC)cc1
• InChI: InChI=1S/C30H28O5/c1-3-4-5-22-18-23-19-24(31)11-16-27(23)30(29(22)21-9-14-25(34-2)15-10-21)35-26-12-6-20(7-13-26)8-17-28(32)33/h6-19,31H,3-5H2,1-2H3,(H,32,33)/b17-8+
• InChIKey: JDXKMPOOKFBCEW-CAOOACKPSA-N
• XLogP: 7.45
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-3-[4-[3-butyl-6-hydroxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid (CID 25211774) is (E)-3-[4-[3-butyl-6-hydroxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[4-[3-butyl-6-hydroxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid is CCCCc1cc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccc(OC)cc1.

What is the InChIKey of (E)-3-[4-[3-butyl-6-hydroxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid?

The InChIKey is JDXKMPOOKFBCEW-CAOOACKPSA-N. The full InChI is InChI=1S/C30H28O5/c1-3-4-5-22-18-23-19-24(31)11-16-27(23)30(29(22)21-9-14-25(34-2)15-10-21)35-26-12-6-20(7-13-26)8-17-28(32)33/h6-19,31H,3-5H2,1-2H3,(H,32,33)/b17-8+.

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

(E)-3-[4-[3-butyl-6-hydroxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid has a molecular weight of 468.55 g/mol, XLogP of 7.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[3-butyl-6-hydroxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 25211774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).