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

C30H31ClN2O6 — CID 23136987

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

2-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxy]-3-hydroxypropanoic acid (PubChem CID 23136987) has the molecular formula C30H31ClN2O6 and a molecular weight of 551.04 g/mol. Its IUPAC name is 2-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxy]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxy]-3-hydroxypropanoic acid
• PubChem CID: 23136987
• Molecular Formula: C30H31ClN2O6
• Molecular Weight: 551.04 g/mol
• Exact Mass: 550.19
• IUPAC Name: 2-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxy]-3-hydroxypropanoic acid
• SMILES: O=C(O)C(CO)Oc1cccc2c1C/C(=C/CCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2
• InChI: InChI=1S/C30H31ClN2O6/c31-22-10-8-21(9-11-22)30(37)12-16-33(17-13-30)15-3-4-20-18-24-25(38-27(19-34)29(35)36)6-1-7-26(24)39-28-23(20)5-2-14-32-28/h1-2,4-11,14,27,34,37H,3,12-13,15-19H2,(H,35,36)/b20-4-
• InChIKey: OSMMOWLRFUODSF-YQLNASGTSA-N
• XLogP: 4.66
• TPSA: 112.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.04
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxy]-3-hydroxypropanoic acid (CID 23136987) is 2-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxy]-3-hydroxypropanoic acid.

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

The canonical SMILES for 2-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxy]-3-hydroxypropanoic acid is O=C(O)C(CO)Oc1cccc2c1C/C(=C/CCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2.

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

The InChIKey is OSMMOWLRFUODSF-YQLNASGTSA-N. The full InChI is InChI=1S/C30H31ClN2O6/c31-22-10-8-21(9-11-22)30(37)12-16-33(17-13-30)15-3-4-20-18-24-25(38-27(19-34)29(35)36)6-1-7-26(24)39-28-23(20)5-2-14-32-28/h1-2,4-11,14,27,34,37H,3,12-13,15-19H2,(H,35,36)/b20-4-.

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

2-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxy]-3-hydroxypropanoic acid has a molecular weight of 551.04 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxy]-3-hydroxypropanoic acid is sourced from PubChem (CID 23136987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).