3-[4-[1-(1H-indazol-5-yl)-2-(3-methyl-4-phenoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid

C33H28N2O3 — CID 66802814

About 3-[4-[1-(1H-indazol-5-yl)-2-(3-methyl-4-phenoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid

3-[4-[1-(1H-indazol-5-yl)-2-(3-methyl-4-phenoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66802814) has the molecular formula C33H28N2O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 3-[4-[1-(1H-indazol-5-yl)-2-(3-methyl-4-phenoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[1-(1H-indazol-5-yl)-2-(3-methyl-4-phenoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
• PubChem CID: 66802814
• Molecular Formula: C33H28N2O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.21
• IUPAC Name: 3-[4-[1-(1H-indazol-5-yl)-2-(3-methyl-4-phenoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
• SMILES: CCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(Oc2ccccc2)c(C)c1
• InChI: InChI=1S/C33H28N2O3/c1-3-29(25-15-17-31(22(2)19-25)38-28-7-5-4-6-8-28)33(26-14-16-30-27(20-26)21-34-35-30)24-12-9-23(10-13-24)11-18-32(36)37/h4-21H,3H2,1-2H3,(H,34,35)(H,36,37)
• InChIKey: SEMZRHBNYKCLBQ-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 75.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[1-(1H-indazol-5-yl)-2-(3-methyl-4-phenoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[1-(1H-indazol-5-yl)-2-(3-methyl-4-phenoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66802814) is 3-[4-[1-(1H-indazol-5-yl)-2-(3-methyl-4-phenoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid.

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

The canonical SMILES for 3-[4-[1-(1H-indazol-5-yl)-2-(3-methyl-4-phenoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid is CCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(Oc2ccccc2)c(C)c1.

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

The InChIKey is SEMZRHBNYKCLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O3/c1-3-29(25-15-17-31(22(2)19-25)38-28-7-5-4-6-8-28)33(26-14-16-30-27(20-26)21-34-35-30)24-12-9-23(10-13-24)11-18-32(36)37/h4-21H,3H2,1-2H3,(H,34,35)(H,36,37).

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

3-[4-[1-(1H-indazol-5-yl)-2-(3-methyl-4-phenoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 500.60 g/mol, XLogP of 8.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-(1H-indazol-5-yl)-2-(3-methyl-4-phenoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66802814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).