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

C28H24N2O4 — CID 66800011

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

3-[4-[2-[4-(carboxymethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66800011) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-[4-[2-[4-(carboxymethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[4-(carboxymethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
• PubChem CID: 66800011
• Molecular Formula: C28H24N2O4
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.17
• IUPAC Name: 3-[4-[2-[4-(carboxymethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
• SMILES: CCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(CC(=O)O)cc1
• InChI: InChI=1S/C28H24N2O4/c1-2-24(20-8-5-19(6-9-20)15-27(33)34)28(22-12-13-25-23(16-22)17-29-30-25)21-10-3-18(4-11-21)7-14-26(31)32/h3-14,16-17H,2,15H2,1H3,(H,29,30)(H,31,32)(H,33,34)
• InChIKey: LMFPTDABYZIZMQ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 103.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
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-[2-[4-(carboxymethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[2-[4-(carboxymethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66800011) is 3-[4-[2-[4-(carboxymethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.

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

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

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

The InChIKey is LMFPTDABYZIZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4/c1-2-24(20-8-5-19(6-9-20)15-27(33)34)28(22-12-13-25-23(16-22)17-29-30-25)21-10-3-18(4-11-21)7-14-26(31)32/h3-14,16-17H,2,15H2,1H3,(H,29,30)(H,31,32)(H,33,34).

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

3-[4-[2-[4-(carboxymethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 452.51 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-(carboxymethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66800011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).