methyl 3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C25H31Cl2NO5 — CID 162522586

About methyl 3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 162522586) has the molecular formula C25H31Cl2NO5 and a molecular weight of 496.43 g/mol. Its IUPAC name is methyl 3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 162522586
• Molecular Formula: C25H31Cl2NO5
• Molecular Weight: 496.43 g/mol
• Exact Mass: 495.16
• IUPAC Name: methyl 3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)C(Cc1cc(Cl)c(Cc2ccc(O)c(C(C)C)c2)c(Cl)c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H31Cl2NO5/c1-14(2)17-9-15(7-8-22(17)29)10-18-19(26)11-16(12-20(18)27)13-21(23(30)32-6)28-24(31)33-25(3,4)5/h7-9,11-12,14,21,29H,10,13H2,1-6H3,(H,28,31)
• InChIKey: MJWFZOFYPYRUDY-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.43
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl 3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 162522586) is methyl 3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl 3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl 3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(Cc1cc(Cl)c(Cc2ccc(O)c(C(C)C)c2)c(Cl)c1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is MJWFZOFYPYRUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2NO5/c1-14(2)17-9-15(7-8-22(17)29)10-18-19(26)11-16(12-20(18)27)13-21(23(30)32-6)28-24(31)33-25(3,4)5/h7-9,11-12,14,21,29H,10,13H2,1-6H3,(H,28,31).

What are the key properties of methyl 3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl 3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 496.43 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 162522586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).