4-(4-chlorophenyl)-4-hydroxy-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidine-3-carboxylic acid

C31H33ClN2O5 — CID 76676117

About 4-(4-chlorophenyl)-4-hydroxy-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidine-3-carboxylic acid

4-(4-chlorophenyl)-4-hydroxy-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidine-3-carboxylic acid (PubChem CID 76676117) has the molecular formula C31H33ClN2O5 and a molecular weight of 549.07 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-4-hydroxy-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-4-hydroxy-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidine-3-carboxylic acid
• PubChem CID: 76676117
• Molecular Formula: C31H33ClN2O5
• Molecular Weight: 549.07 g/mol
• Exact Mass: 548.21
• IUPAC Name: 4-(4-chlorophenyl)-4-hydroxy-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidine-3-carboxylic acid
• SMILES: CC(C)(O)c1ccc2c(c1)C(=CCCN1CCC(O)(c3ccc(Cl)cc3)C(C(=O)O)C1)c1cccnc1CO2
• InChI: InChI=1S/C31H33ClN2O5/c1-30(2,37)21-9-12-28-25(17-21)23(24-5-3-14-33-27(24)19-39-28)6-4-15-34-16-13-31(38,26(18-34)29(35)36)20-7-10-22(32)11-8-20/h3,5-12,14,17,26,37-38H,4,13,15-16,18-19H2,1-2H3,(H,35,36)
• InChIKey: HNKNNZANPVUIIF-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 103.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.07
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-4-hydroxy-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidine-3-carboxylic acid?

The IUPAC name of 4-(4-chlorophenyl)-4-hydroxy-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidine-3-carboxylic acid (CID 76676117) is 4-(4-chlorophenyl)-4-hydroxy-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidine-3-carboxylic acid.

What is the SMILES notation for 4-(4-chlorophenyl)-4-hydroxy-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidine-3-carboxylic acid?

The canonical SMILES for 4-(4-chlorophenyl)-4-hydroxy-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidine-3-carboxylic acid is CC(C)(O)c1ccc2c(c1)C(=CCCN1CCC(O)(c3ccc(Cl)cc3)C(C(=O)O)C1)c1cccnc1CO2.

What is the InChIKey of 4-(4-chlorophenyl)-4-hydroxy-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidine-3-carboxylic acid?

The InChIKey is HNKNNZANPVUIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O5/c1-30(2,37)21-9-12-28-25(17-21)23(24-5-3-14-33-27(24)19-39-28)6-4-15-34-16-13-31(38,26(18-34)29(35)36)20-7-10-22(32)11-8-20/h3,5-12,14,17,26,37-38H,4,13,15-16,18-19H2,1-2H3,(H,35,36).

What are the key properties of 4-(4-chlorophenyl)-4-hydroxy-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidine-3-carboxylic acid?

4-(4-chlorophenyl)-4-hydroxy-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidine-3-carboxylic acid has a molecular weight of 549.07 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-4-hydroxy-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 76676117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).