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

C38H37N3O3 — CID 66803146

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

3-[4-[2-[4-(N-methylanilino)phenyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66803146) has the molecular formula C38H37N3O3 and a molecular weight of 583.73 g/mol. Its IUPAC name is 3-[4-[2-[4-(N-methylanilino)phenyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[4-(N-methylanilino)phenyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid
• PubChem CID: 66803146
• Molecular Formula: C38H37N3O3
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.28
• IUPAC Name: 3-[4-[2-[4-(N-methylanilino)phenyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid
• SMILES: CCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2c(cnn2C2CCCCO2)c1)c1ccc(N(C)c2ccccc2)cc1
• InChI: InChI=1S/C38H37N3O3/c1-3-34(28-17-20-33(21-18-28)40(2)32-9-5-4-6-10-32)38(29-15-12-27(13-16-29)14-23-37(42)43)30-19-22-35-31(25-30)26-39-41(35)36-11-7-8-24-44-36/h4-6,9-10,12-23,25-26,36H,3,7-8,11,24H2,1-2H3,(H,42,43)
• InChIKey: HTGJUIYYMFKCDN-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[2-[4-(N-methylanilino)phenyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[2-[4-(N-methylanilino)phenyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid (CID 66803146) is 3-[4-[2-[4-(N-methylanilino)phenyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid.

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

The canonical SMILES for 3-[4-[2-[4-(N-methylanilino)phenyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid is CCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2c(cnn2C2CCCCO2)c1)c1ccc(N(C)c2ccccc2)cc1.

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

The InChIKey is HTGJUIYYMFKCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N3O3/c1-3-34(28-17-20-33(21-18-28)40(2)32-9-5-4-6-10-32)38(29-15-12-27(13-16-29)14-23-37(42)43)30-19-22-35-31(25-30)26-39-41(35)36-11-7-8-24-44-36/h4-6,9-10,12-23,25-26,36H,3,7-8,11,24H2,1-2H3,(H,42,43).

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

3-[4-[2-[4-(N-methylanilino)phenyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 583.73 g/mol, XLogP of 8.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-(N-methylanilino)phenyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66803146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).