4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxy]benzoic acid

C34H31ClN2O5 — CID 23137090

About 4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxy]benzoic acid

4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxy]benzoic acid (PubChem CID 23137090) has the molecular formula C34H31ClN2O5 and a molecular weight of 583.08 g/mol. Its IUPAC name is 4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxy]benzoic acid
• PubChem CID: 23137090
• Molecular Formula: C34H31ClN2O5
• Molecular Weight: 583.08 g/mol
• Exact Mass: 582.19
• IUPAC Name: 4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxy]benzoic acid
• SMILES: O=C(O)c1ccc(Oc2cccc3c2C/C(=C/CCN2CCC(O)(c4ccc(Cl)cc4)CC2)c2cccnc2O3)cc1
• InChI: InChI=1S/C34H31ClN2O5/c35-26-12-10-25(11-13-26)34(40)16-20-37(21-17-34)19-3-4-24-22-29-30(41-27-14-8-23(9-15-27)33(38)39)6-1-7-31(29)42-32-28(24)5-2-18-36-32/h1-2,4-15,18,40H,3,16-17,19-22H2,(H,38,39)/b24-4-
• InChIKey: ZBPCXCWXOWXUMC-QDPJQKAKSA-N
• XLogP: 7.33
• TPSA: 92.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.08
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxy]benzoic acid?

The IUPAC name of 4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxy]benzoic acid (CID 23137090) is 4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxy]benzoic acid.

What is the SMILES notation for 4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxy]benzoic acid?

The canonical SMILES for 4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxy]benzoic acid is O=C(O)c1ccc(Oc2cccc3c2C/C(=C/CCN2CCC(O)(c4ccc(Cl)cc4)CC2)c2cccnc2O3)cc1.

What is the InChIKey of 4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxy]benzoic acid?

The InChIKey is ZBPCXCWXOWXUMC-QDPJQKAKSA-N. The full InChI is InChI=1S/C34H31ClN2O5/c35-26-12-10-25(11-13-26)34(40)16-20-37(21-17-34)19-3-4-24-22-29-30(41-27-14-8-23(9-15-27)33(38)39)6-1-7-31(29)42-32-28(24)5-2-18-36-32/h1-2,4-15,18,40H,3,16-17,19-22H2,(H,38,39)/b24-4-.

What are the key properties of 4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxy]benzoic acid?

4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxy]benzoic acid has a molecular weight of 583.08 g/mol, XLogP of 7.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxy]benzoic acid is sourced from PubChem (CID 23137090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).