2-methyl-3-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid

C32H32N2O3 — CID 66793214

About 2-methyl-3-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid

2-methyl-3-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66793214) has the molecular formula C32H32N2O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-methyl-3-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-methyl-3-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
• PubChem CID: 66793214
• Molecular Formula: C32H32N2O3
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.24
• IUPAC Name: 2-methyl-3-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
• SMILES: CC/C(=C(\c1ccc(C=C(C)C(=O)O)cc1)c1ccc2c(cnn2C2CCCCO2)c1)c1ccccc1
• InChI: InChI=1S/C32H32N2O3/c1-3-28(24-9-5-4-6-10-24)31(25-14-12-23(13-15-25)19-22(2)32(35)36)26-16-17-29-27(20-26)21-33-34(29)30-11-7-8-18-37-30/h4-6,9-10,12-17,19-21,30H,3,7-8,11,18H2,1-2H3,(H,35,36)/b22-19?,31-28-
• InChIKey: MUFRWJQQRNGBTK-ITMBSLMGSA-N
• XLogP: 7.59
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?

The IUPAC name of 2-methyl-3-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid (CID 66793214) is 2-methyl-3-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 2-methyl-3-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?

The canonical SMILES for 2-methyl-3-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(\c1ccc(C=C(C)C(=O)O)cc1)c1ccc2c(cnn2C2CCCCO2)c1)c1ccccc1.

What is the InChIKey of 2-methyl-3-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?

The InChIKey is MUFRWJQQRNGBTK-ITMBSLMGSA-N. The full InChI is InChI=1S/C32H32N2O3/c1-3-28(24-9-5-4-6-10-24)31(25-14-12-23(13-15-25)19-22(2)32(35)36)26-16-17-29-27(20-26)21-33-34(29)30-11-7-8-18-37-30/h4-6,9-10,12-17,19-21,30H,3,7-8,11,18H2,1-2H3,(H,35,36)/b22-19?,31-28-.

What are the key properties of 2-methyl-3-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?

2-methyl-3-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 492.62 g/mol, XLogP of 7.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66793214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).