[3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(2,3-dihydroxypropylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate

C₃₁H₃₇FN₂O₇ — CID 155731031

About [3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(2,3-dihydroxypropylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate

[3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(2,3-dihydroxypropylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate (PubChem CID 155731031) has the molecular formula C₃₁H₃₇FN₂O₇ and a molecular weight of 568.64 g/mol. Its IUPAC name is [3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(2,3-dihydroxypropylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate.

Molecular Properties

• Compound Name: [3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(2,3-dihydroxypropylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate
• PubChem CID: 155731031
• Molecular Formula: C₃₁H₃₇FN₂O₇
• Molecular Weight: 568.64 g/mol
• Exact Mass: 568.26
• IUPAC Name: [3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(2,3-dihydroxypropylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate
• SMILES: COc1cc(-c2ccc(C(=O)Oc3cccc(CC(C)C(=O)OC(C)(C)C)c3)cc2CNCC(O)CO)c(F)cn1
• InChI: InChI=1S/C31H37FN2O7/c1-19(29(37)41-31(2,3)4)11-20-7-6-8-24(12-20)40-30(38)21-9-10-25(22(13-21)15-33-16-23(36)18-35)26-14-28(39-5)34-17-27(26)32/h6-10,12-14,17,19,23,33,35-36H,11,15-16,18H2,1-5H3
• InChIKey: DLDCDFNLVLRQSR-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 127.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.64
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(2,3-dihydroxypropylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate?

The IUPAC name of [3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(2,3-dihydroxypropylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate (CID 155731031) is [3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(2,3-dihydroxypropylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate.

What is the SMILES notation for [3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(2,3-dihydroxypropylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate?

The canonical SMILES for [3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(2,3-dihydroxypropylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate is COc1cc(-c2ccc(C(=O)Oc3cccc(CC(C)C(=O)OC(C)(C)C)c3)cc2CNCC(O)CO)c(F)cn1.

What is the InChIKey of [3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(2,3-dihydroxypropylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate?

The InChIKey is DLDCDFNLVLRQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O7/c1-19(29(37)41-31(2,3)4)11-20-7-6-8-24(12-20)40-30(38)21-9-10-25(22(13-21)15-33-16-23(36)18-35)26-14-28(39-5)34-17-27(26)32/h6-10,12-14,17,19,23,33,35-36H,11,15-16,18H2,1-5H3.

What are the key properties of [3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(2,3-dihydroxypropylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate?

[3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(2,3-dihydroxypropylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate has a molecular weight of 568.64 g/mol, XLogP of 4.08, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(2,3-dihydroxypropylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate is sourced from PubChem (CID 155731031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155731031 — identifiers, structure, computed properties (public domain)

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