3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]chromen-4-one

C26H30ClNO5 — CID 6562393

About 3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]chromen-4-one

3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]chromen-4-one (PubChem CID 6562393) has the molecular formula C26H30ClNO5 and a molecular weight of 471.98 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]chromen-4-one.

Molecular Properties

• Compound Name: 3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]chromen-4-one
• PubChem CID: 6562393
• Molecular Formula: C26H30ClNO5
• Molecular Weight: 471.98 g/mol
• Exact Mass: 471.18
• IUPAC Name: 3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]chromen-4-one
• SMILES: Cc1cc(Oc2coc3cc(OC[C@H](O)CN4CCC[C@H](C)C4)ccc3c2=O)cc(C)c1Cl
• InChI: InChI=1S/C26H30ClNO5/c1-16-5-4-8-28(12-16)13-19(29)14-31-20-6-7-22-23(11-20)32-15-24(26(22)30)33-21-9-17(2)25(27)18(3)10-21/h6-7,9-11,15-16,19,29H,4-5,8,12-14H2,1-3H3/t16-,19+/m0/s1
• InChIKey: BDGUKDLRNQCGNZ-QFBILLFUSA-N
• XLogP: 5.33
• TPSA: 72.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.98
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]chromen-4-one?

The IUPAC name of 3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]chromen-4-one (CID 6562393) is 3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]chromen-4-one.

What is the SMILES notation for 3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]chromen-4-one?

The canonical SMILES for 3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]chromen-4-one is Cc1cc(Oc2coc3cc(OC[C@H](O)CN4CCC[C@H](C)C4)ccc3c2=O)cc(C)c1Cl.

What is the InChIKey of 3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]chromen-4-one?

The InChIKey is BDGUKDLRNQCGNZ-QFBILLFUSA-N. The full InChI is InChI=1S/C26H30ClNO5/c1-16-5-4-8-28(12-16)13-19(29)14-31-20-6-7-22-23(11-20)32-15-24(26(22)30)33-21-9-17(2)25(27)18(3)10-21/h6-7,9-11,15-16,19,29H,4-5,8,12-14H2,1-3H3/t16-,19+/m0/s1.

What are the key properties of 3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]chromen-4-one?

3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]chromen-4-one has a molecular weight of 471.98 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]chromen-4-one is sourced from PubChem (CID 6562393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).