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

C35H38N2O4 — CID 66801415

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

3-[4-[(E)-2-(3-butoxyphenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66801415) has the molecular formula C35H38N2O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is 3-[4-[(E)-2-(3-butoxyphenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[(E)-2-(3-butoxyphenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid
• PubChem CID: 66801415
• Molecular Formula: C35H38N2O4
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.28
• IUPAC Name: 3-[4-[(E)-2-(3-butoxyphenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid
• SMILES: CCCCOc1cccc(/C(CC)=C(\c2ccc(C=CC(=O)O)cc2)c2ccc3c(cnn3C3CCCCO3)c2)c1
• InChI: InChI=1S/C35H38N2O4/c1-3-5-20-40-30-10-8-9-27(23-30)31(4-2)35(26-15-12-25(13-16-26)14-19-34(38)39)28-17-18-32-29(22-28)24-36-37(32)33-11-6-7-21-41-33/h8-10,12-19,22-24,33H,3-7,11,20-21H2,1-2H3,(H,38,39)/b19-14?,35-31+
• InChIKey: JVANHFGSZUTTJF-JCQNDPLZSA-N
• XLogP: 8.38
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(E)-2-(3-butoxyphenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[(E)-2-(3-butoxyphenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid (CID 66801415) is 3-[4-[(E)-2-(3-butoxyphenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid.

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

The canonical SMILES for 3-[4-[(E)-2-(3-butoxyphenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid is CCCCOc1cccc(/C(CC)=C(\c2ccc(C=CC(=O)O)cc2)c2ccc3c(cnn3C3CCCCO3)c2)c1.

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

The InChIKey is JVANHFGSZUTTJF-JCQNDPLZSA-N. The full InChI is InChI=1S/C35H38N2O4/c1-3-5-20-40-30-10-8-9-27(23-30)31(4-2)35(26-15-12-25(13-16-26)14-19-34(38)39)28-17-18-32-29(22-28)24-36-37(32)33-11-6-7-21-41-33/h8-10,12-19,22-24,33H,3-7,11,20-21H2,1-2H3,(H,38,39)/b19-14?,35-31+.

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

3-[4-[(E)-2-(3-butoxyphenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 550.70 g/mol, XLogP of 8.38, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E)-2-(3-butoxyphenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66801415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).