[3-(1-cyclopropyl-3-methoxy-3-oxopropyl)phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate

C33H39FN2O5 — CID 155341965

About [3-(1-cyclopropyl-3-methoxy-3-oxopropyl)phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate

[3-(1-cyclopropyl-3-methoxy-3-oxopropyl)phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate (PubChem CID 155341965) has the molecular formula C33H39FN2O5 and a molecular weight of 562.68 g/mol. Its IUPAC name is [3-(1-cyclopropyl-3-methoxy-3-oxopropyl)phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate.

Molecular Properties

• Compound Name: [3-(1-cyclopropyl-3-methoxy-3-oxopropyl)phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate
• PubChem CID: 155341965
• Molecular Formula: C33H39FN2O5
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.28
• IUPAC Name: [3-(1-cyclopropyl-3-methoxy-3-oxopropyl)phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate
• SMILES: CCN(Cc1cc(C(=O)Oc2cccc(C(CC(=O)OC)C3CC3)c2)c(C)cc1-c1cc(OC)ncc1F)C(C)C
• InChI: InChI=1S/C33H39FN2O5/c1-7-36(20(2)3)19-24-15-26(21(4)13-28(24)29-16-31(39-5)35-18-30(29)34)33(38)41-25-10-8-9-23(14-25)27(22-11-12-22)17-32(37)40-6/h8-10,13-16,18,20,22,27H,7,11-12,17,19H2,1-6H3
• InChIKey: YRNSZBDPPOTKLD-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 77.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(1-cyclopropyl-3-methoxy-3-oxopropyl)phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate?

The IUPAC name of [3-(1-cyclopropyl-3-methoxy-3-oxopropyl)phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate (CID 155341965) is [3-(1-cyclopropyl-3-methoxy-3-oxopropyl)phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate.

What is the SMILES notation for [3-(1-cyclopropyl-3-methoxy-3-oxopropyl)phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate?

The canonical SMILES for [3-(1-cyclopropyl-3-methoxy-3-oxopropyl)phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate is CCN(Cc1cc(C(=O)Oc2cccc(C(CC(=O)OC)C3CC3)c2)c(C)cc1-c1cc(OC)ncc1F)C(C)C.

What is the InChIKey of [3-(1-cyclopropyl-3-methoxy-3-oxopropyl)phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate?

The InChIKey is YRNSZBDPPOTKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN2O5/c1-7-36(20(2)3)19-24-15-26(21(4)13-28(24)29-16-31(39-5)35-18-30(29)34)33(38)41-25-10-8-9-23(14-25)27(22-11-12-22)17-32(37)40-6/h8-10,13-16,18,20,22,27H,7,11-12,17,19H2,1-6H3.

What are the key properties of [3-(1-cyclopropyl-3-methoxy-3-oxopropyl)phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate?

[3-(1-cyclopropyl-3-methoxy-3-oxopropyl)phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate has a molecular weight of 562.68 g/mol, XLogP of 6.71, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1-cyclopropyl-3-methoxy-3-oxopropyl)phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate is sourced from PubChem (CID 155341965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).