ethyl 3-[4-[2-(3-butoxyphenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate

C37H42N2O4 — CID 77191670

About ethyl 3-[4-[2-(3-butoxyphenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate

ethyl 3-[4-[2-(3-butoxyphenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate (PubChem CID 77191670) has the molecular formula C37H42N2O4 and a molecular weight of 578.75 g/mol. Its IUPAC name is ethyl 3-[4-[2-(3-butoxyphenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[2-(3-butoxyphenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate
• PubChem CID: 77191670
• Molecular Formula: C37H42N2O4
• Molecular Weight: 578.75 g/mol
• Exact Mass: 578.31
• IUPAC Name: ethyl 3-[4-[2-(3-butoxyphenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate
• SMILES: CCCCOc1cccc(C(CC)=C(c2ccc(C=CC(=O)OCC)cc2)c2ccc3c(cnn3C3CCCCO3)c2)c1
• InChI: InChI=1S/C37H42N2O4/c1-4-7-22-42-32-12-10-11-29(25-32)33(5-2)37(28-17-14-27(15-18-28)16-21-36(40)41-6-3)30-19-20-34-31(24-30)26-38-39(34)35-13-8-9-23-43-35/h10-12,14-21,24-26,35H,4-9,13,22-23H2,1-3H3
• InChIKey: UQBZWHTZUCIXOP-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 62.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.75
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 ethyl 3-[4-[2-(3-butoxyphenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate?

The IUPAC name of ethyl 3-[4-[2-(3-butoxyphenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate (CID 77191670) is ethyl 3-[4-[2-(3-butoxyphenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate.

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

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

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

The InChIKey is UQBZWHTZUCIXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N2O4/c1-4-7-22-42-32-12-10-11-29(25-32)33(5-2)37(28-17-14-27(15-18-28)16-21-36(40)41-6-3)30-19-20-34-31(24-30)26-38-39(34)35-13-8-9-23-43-35/h10-12,14-21,24-26,35H,4-9,13,22-23H2,1-3H3.

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

ethyl 3-[4-[2-(3-butoxyphenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate has a molecular weight of 578.75 g/mol, XLogP of 8.86, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[2-(3-butoxyphenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate is sourced from PubChem (CID 77191670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).