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

C26H21ClN2O2 — CID 66799920

IUPAC3-[4-[2-(2-chlorophenyl)-1-(1H-indazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCCC(=C(c1ccc(C=CC(=O)O)cc1)c1cccc2[nH]ncc12)c1ccccc1Cl
InChIInChI=1S/C26H21ClN2O2/c1-2-19(20-6-3-4-8-23(20)27)26(21-7-5-9-24-22(21)16-28-29-24)18-13-10-17(11-14-18)12-15-25(30)31/h3-16H,2H2,1H3,(H,28,29)(H,30,31)
InChIKeyVVIIJFYTFXIWNY-UHFFFAOYSA-N
MW428.92 g/mol
LogP6.68
Rot. Bonds6

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

3-[4-[2-(2-chlorophenyl)-1-(1H-indazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66799920) has the molecular formula C26H21ClN2O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 3-[4-[2-(2-chlorophenyl)-1-(1H-indazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-chlorophenyl)-1-(1H-indazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID66799920
Molecular FormulaC26H21ClN2O2
Molecular Weight428.92 g/mol
Exact Mass428.13
IUPAC Name3-[4-[2-(2-chlorophenyl)-1-(1H-indazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCCC(=C(c1ccc(C=CC(=O)O)cc1)c1cccc2[nH]ncc12)c1ccccc1Cl
InChIInChI=1S/C26H21ClN2O2/c1-2-19(20-6-3-4-8-23(20)27)26(21-7-5-9-24-22(21)16-28-29-24)18-13-10-17(11-14-18)12-15-25(30)31/h3-16H,2H2,1H3,(H,28,29)(H,30,31)
InChIKeyVVIIJFYTFXIWNY-UHFFFAOYSA-N
XLogP6.68
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-chlorophenyl)-1-(1H-indazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-(2-chlorophenyl)-1-(1H-indazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66799920) is 3-[4-[2-(2-chlorophenyl)-1-(1H-indazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(2-chlorophenyl)-1-(1H-indazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(2-chlorophenyl)-1-(1H-indazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid is CCC(=C(c1ccc(C=CC(=O)O)cc1)c1cccc2[nH]ncc12)c1ccccc1Cl.
What is the InChIKey of 3-[4-[2-(2-chlorophenyl)-1-(1H-indazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is VVIIJFYTFXIWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O2/c1-2-19(20-6-3-4-8-23(20)27)26(21-7-5-9-24-22(21)16-28-29-24)18-13-10-17(11-14-18)12-15-25(30)31/h3-16H,2H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 3-[4-[2-(2-chlorophenyl)-1-(1H-indazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid?
3-[4-[2-(2-chlorophenyl)-1-(1H-indazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 428.92 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-chlorophenyl)-1-(1H-indazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66799920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).