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

C30H30N2O3 — CID 66793350

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

3-[4-[2-(3-butoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66793350) has the molecular formula C30H30N2O3 and a molecular weight of 466.58 g/mol. Its IUPAC name is 3-[4-[2-(3-butoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-(3-butoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
• PubChem CID: 66793350
• Molecular Formula: C30H30N2O3
• Molecular Weight: 466.58 g/mol
• Exact Mass: 466.23
• IUPAC Name: 3-[4-[2-(3-butoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
• SMILES: CCCCOc1cccc(C(CC)=C(c2ccc(C=CC(=O)O)cc2)c2ccc3[nH]ncc3c2)c1
• InChI: InChI=1S/C30H30N2O3/c1-3-5-17-35-26-8-6-7-23(19-26)27(4-2)30(24-14-15-28-25(18-24)20-31-32-28)22-12-9-21(10-13-22)11-16-29(33)34/h6-16,18-20H,3-5,17H2,1-2H3,(H,31,32)(H,33,34)
• InChIKey: UMWYZUZCAXKTFP-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 75.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.58
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(3-butoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[2-(3-butoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66793350) is 3-[4-[2-(3-butoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.

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

The canonical SMILES for 3-[4-[2-(3-butoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is CCCCOc1cccc(C(CC)=C(c2ccc(C=CC(=O)O)cc2)c2ccc3[nH]ncc3c2)c1.

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

The InChIKey is UMWYZUZCAXKTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O3/c1-3-5-17-35-26-8-6-7-23(19-26)27(4-2)30(24-14-15-28-25(18-24)20-31-32-28)22-12-9-21(10-13-22)11-16-29(33)34/h6-16,18-20H,3-5,17H2,1-2H3,(H,31,32)(H,33,34).

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

3-[4-[2-(3-butoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 466.58 g/mol, XLogP of 7.21, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(3-butoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66793350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).