methyl 4-[[2-[4-[5-chloro-2-(1,2-oxazolidin-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate

C31H36ClN3O7 — CID 145226741

About methyl 4-[[2-[4-[5-chloro-2-(1,2-oxazolidin-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate

methyl 4-[[2-[4-[5-chloro-2-(1,2-oxazolidin-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate (PubChem CID 145226741) has the molecular formula C31H36ClN3O7 and a molecular weight of 598.10 g/mol. Its IUPAC name is methyl 4-[[2-[4-[5-chloro-2-(1,2-oxazolidin-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[4-[5-chloro-2-(1,2-oxazolidin-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate
• PubChem CID: 145226741
• Molecular Formula: C31H36ClN3O7
• Molecular Weight: 598.10 g/mol
• Exact Mass: 597.22
• IUPAC Name: methyl 4-[[2-[4-[5-chloro-2-(1,2-oxazolidin-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)C(CCOC(C)(C)C)n2cc(OC)c(-c3cc(Cl)ccc3C3CCON3)cc2=O)cc1
• InChI: InChI=1S/C31H36ClN3O7/c1-31(2,3)41-14-13-26(29(37)33-21-9-6-19(7-10-21)30(38)40-5)35-18-27(39-4)24(17-28(35)36)23-16-20(32)8-11-22(23)25-12-15-42-34-25/h6-11,16-18,25-26,34H,12-15H2,1-5H3,(H,33,37)
• InChIKey: ZANCIYHTKZRQKI-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 117.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.10
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-[5-chloro-2-(1,2-oxazolidin-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate?

The IUPAC name of methyl 4-[[2-[4-[5-chloro-2-(1,2-oxazolidin-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate (CID 145226741) is methyl 4-[[2-[4-[5-chloro-2-(1,2-oxazolidin-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[2-[4-[5-chloro-2-(1,2-oxazolidin-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate?

The canonical SMILES for methyl 4-[[2-[4-[5-chloro-2-(1,2-oxazolidin-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(CCOC(C)(C)C)n2cc(OC)c(-c3cc(Cl)ccc3C3CCON3)cc2=O)cc1.

What is the InChIKey of methyl 4-[[2-[4-[5-chloro-2-(1,2-oxazolidin-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate?

The InChIKey is ZANCIYHTKZRQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O7/c1-31(2,3)41-14-13-26(29(37)33-21-9-6-19(7-10-21)30(38)40-5)35-18-27(39-4)24(17-28(35)36)23-16-20(32)8-11-22(23)25-12-15-42-34-25/h6-11,16-18,25-26,34H,12-15H2,1-5H3,(H,33,37).

What are the key properties of methyl 4-[[2-[4-[5-chloro-2-(1,2-oxazolidin-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate?

methyl 4-[[2-[4-[5-chloro-2-(1,2-oxazolidin-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate has a molecular weight of 598.10 g/mol, XLogP of 5.31, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[4-[5-chloro-2-(1,2-oxazolidin-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate is sourced from PubChem (CID 145226741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).