3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

C28H34Cl2N2O4 — CID 69416458

About 3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 69416458) has the molecular formula C28H34Cl2N2O4 and a molecular weight of 533.50 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 69416458
• Molecular Formula: C28H34Cl2N2O4
• Molecular Weight: 533.50 g/mol
• Exact Mass: 532.19
• IUPAC Name: 3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: COc1ccc(C2CCN(CC(O)C3(O)CCN(C(=O)C=Cc4cccc(Cl)c4Cl)CC3)CC2)cc1
• InChI: InChI=1S/C28H34Cl2N2O4/c1-36-23-8-5-20(6-9-23)21-11-15-31(16-12-21)19-25(33)28(35)13-17-32(18-14-28)26(34)10-7-22-3-2-4-24(29)27(22)30/h2-10,21,25,33,35H,11-19H2,1H3
• InChIKey: MZWXHINRYYXNSY-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 73.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (CID 69416458) is 3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is COc1ccc(C2CCN(CC(O)C3(O)CCN(C(=O)C=Cc4cccc(Cl)c4Cl)CC3)CC2)cc1.

What is the InChIKey of 3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is MZWXHINRYYXNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N2O4/c1-36-23-8-5-20(6-9-23)21-11-15-31(16-12-21)19-25(33)28(35)13-17-32(18-14-28)26(34)10-7-22-3-2-4-24(29)27(22)30/h2-10,21,25,33,35H,11-19H2,1H3.

What are the key properties of 3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 533.50 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 69416458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).