[4-[5-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] prop-2-enoate

C30H30FNO4 — CID 69039583

About [4-[5-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] prop-2-enoate

[4-[5-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] prop-2-enoate (PubChem CID 69039583) has the molecular formula C30H30FNO4 and a molecular weight of 487.57 g/mol. Its IUPAC name is [4-[5-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] prop-2-enoate.

Molecular Properties

• Compound Name: [4-[5-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] prop-2-enoate
• PubChem CID: 69039583
• Molecular Formula: C30H30FNO4
• Molecular Weight: 487.57 g/mol
• Exact Mass: 487.22
• IUPAC Name: [4-[5-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] prop-2-enoate
• SMILES: C=CC(=O)Oc1ccc(-c2ccc3c(c2C(O)c2cc(F)ccc2C)C(C)=CC(C)(C)N3)c(OC)c1
• InChI: InChI=1S/C30H30FNO4/c1-7-26(33)36-20-10-11-21(25(15-20)35-6)22-12-13-24-27(18(3)16-30(4,5)32-24)28(22)29(34)23-14-19(31)9-8-17(23)2/h7-16,29,32,34H,1H2,2-6H3
• InChIKey: GHWJYUDRDNAGRJ-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.57
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] prop-2-enoate?

The IUPAC name of [4-[5-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] prop-2-enoate (CID 69039583) is [4-[5-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] prop-2-enoate.

What is the SMILES notation for [4-[5-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] prop-2-enoate?

The canonical SMILES for [4-[5-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] prop-2-enoate is C=CC(=O)Oc1ccc(-c2ccc3c(c2C(O)c2cc(F)ccc2C)C(C)=CC(C)(C)N3)c(OC)c1.

What is the InChIKey of [4-[5-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] prop-2-enoate?

The InChIKey is GHWJYUDRDNAGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FNO4/c1-7-26(33)36-20-10-11-21(25(15-20)35-6)22-12-13-24-27(18(3)16-30(4,5)32-24)28(22)29(34)23-14-19(31)9-8-17(23)2/h7-16,29,32,34H,1H2,2-6H3.

What are the key properties of [4-[5-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] prop-2-enoate?

[4-[5-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] prop-2-enoate has a molecular weight of 487.57 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] prop-2-enoate is sourced from PubChem (CID 69039583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).