[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[hydroxy(methyl)amino]oxy-4-(2-morpholin-4-ylethoxy)benzoate

C32H35Cl2F2N3O8 — CID 144638719

About [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[hydroxy(methyl)amino]oxy-4-(2-morpholin-4-ylethoxy)benzoate

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[hydroxy(methyl)amino]oxy-4-(2-morpholin-4-ylethoxy)benzoate (PubChem CID 144638719) has the molecular formula C32H35Cl2F2N3O8 and a molecular weight of 698.55 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[hydroxy(methyl)amino]oxy-4-(2-morpholin-4-ylethoxy)benzoate.

Molecular Properties

• Compound Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[hydroxy(methyl)amino]oxy-4-(2-morpholin-4-ylethoxy)benzoate
• PubChem CID: 144638719
• Molecular Formula: C32H35Cl2F2N3O8
• Molecular Weight: 698.55 g/mol
• Exact Mass: 697.18
• IUPAC Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[hydroxy(methyl)amino]oxy-4-(2-morpholin-4-ylethoxy)benzoate
• SMILES: CN(O)Oc1cc(C(=O)OC(Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)ccc1OCCN1CCOCC1
• InChI: InChI=1S/C32H35Cl2F2N3O8/c1-38(41)47-30-15-22(5-6-26(30)43-13-10-39-8-11-42-12-9-39)31(40)45-28(16-23-24(33)17-37-18-25(23)34)21-4-7-27(46-32(35)36)29(14-21)44-19-20-2-3-20/h4-7,14-15,17-18,20,28,32,41H,2-3,8-13,16,19H2,1H3
• InChIKey: BKECNLWOIKXVPT-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 112.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.55
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[hydroxy(methyl)amino]oxy-4-(2-morpholin-4-ylethoxy)benzoate?

The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[hydroxy(methyl)amino]oxy-4-(2-morpholin-4-ylethoxy)benzoate (CID 144638719) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[hydroxy(methyl)amino]oxy-4-(2-morpholin-4-ylethoxy)benzoate.

What is the SMILES notation for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[hydroxy(methyl)amino]oxy-4-(2-morpholin-4-ylethoxy)benzoate?

The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[hydroxy(methyl)amino]oxy-4-(2-morpholin-4-ylethoxy)benzoate is CN(O)Oc1cc(C(=O)OC(Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)ccc1OCCN1CCOCC1.

What is the InChIKey of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[hydroxy(methyl)amino]oxy-4-(2-morpholin-4-ylethoxy)benzoate?

The InChIKey is BKECNLWOIKXVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35Cl2F2N3O8/c1-38(41)47-30-15-22(5-6-26(30)43-13-10-39-8-11-42-12-9-39)31(40)45-28(16-23-24(33)17-37-18-25(23)34)21-4-7-27(46-32(35)36)29(14-21)44-19-20-2-3-20/h4-7,14-15,17-18,20,28,32,41H,2-3,8-13,16,19H2,1H3.

What are the key properties of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[hydroxy(methyl)amino]oxy-4-(2-morpholin-4-ylethoxy)benzoate?

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[hydroxy(methyl)amino]oxy-4-(2-morpholin-4-ylethoxy)benzoate has a molecular weight of 698.55 g/mol, XLogP of 6.25, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[hydroxy(methyl)amino]oxy-4-(2-morpholin-4-ylethoxy)benzoate is sourced from PubChem (CID 144638719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).