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

C31H29BrN2O3 — CID 66802103

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

3-[4-[(Z)-2-(4-bromophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66802103) has the molecular formula C31H29BrN2O3 and a molecular weight of 557.49 g/mol. Its IUPAC name is 3-[4-[(Z)-2-(4-bromophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[(Z)-2-(4-bromophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid
• PubChem CID: 66802103
• Molecular Formula: C31H29BrN2O3
• Molecular Weight: 557.49 g/mol
• Exact Mass: 556.14
• IUPAC Name: 3-[4-[(Z)-2-(4-bromophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid
• SMILES: CC/C(=C(\c1ccc(C=CC(=O)O)cc1)c1ccc2c(cnn2C2CCCCO2)c1)c1ccc(Br)cc1
• InChI: InChI=1S/C31H29BrN2O3/c1-2-27(22-11-14-26(32)15-12-22)31(23-9-6-21(7-10-23)8-17-30(35)36)24-13-16-28-25(19-24)20-33-34(28)29-5-3-4-18-37-29/h6-17,19-20,29H,2-5,18H2,1H3,(H,35,36)/b17-8?,31-27-
• InChIKey: SRHDWQNFUZULOP-BKHQUQRTSA-N
• XLogP: 7.96
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.49
LogP ≤ 5	7.96
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 3-[4-[(Z)-2-(4-bromophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[(Z)-2-(4-bromophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid (CID 66802103) is 3-[4-[(Z)-2-(4-bromophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid.

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

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

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

The InChIKey is SRHDWQNFUZULOP-BKHQUQRTSA-N. The full InChI is InChI=1S/C31H29BrN2O3/c1-2-27(22-11-14-26(32)15-12-22)31(23-9-6-21(7-10-23)8-17-30(35)36)24-13-16-28-25(19-24)20-33-34(28)29-5-3-4-18-37-29/h6-17,19-20,29H,2-5,18H2,1H3,(H,35,36)/b17-8?,31-27-.

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

3-[4-[(Z)-2-(4-bromophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 557.49 g/mol, XLogP of 7.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(Z)-2-(4-bromophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66802103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).