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

C28H23N3O2 — CID 66793234

IUPAC(E)-3-[4-[(E)-2-(4-cyano-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(C#N)cc1C
InChIInChI=1S/C28H23N3O2/c1-3-24(25-11-6-20(16-29)14-18(25)2)28(22-10-12-26-23(15-22)17-30-31-26)21-8-4-19(5-9-21)7-13-27(32)33/h4-15,17H,3H2,1-2H3,(H,30,31)(H,32,33)/b13-7+,28-24+
InChIKeyCVCIYXIXOTZBEE-REBLKOJRSA-N
MW433.51 g/mol
LogP6.21
Rot. Bonds6

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

(E)-3-[4-[(E)-2-(4-cyano-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66793234) has the molecular formula C28H23N3O2 and a molecular weight of 433.51 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(4-cyano-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-(4-cyano-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID66793234
Molecular FormulaC28H23N3O2
Molecular Weight433.51 g/mol
Exact Mass433.18
IUPAC Name(E)-3-[4-[(E)-2-(4-cyano-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(C#N)cc1C
InChIInChI=1S/C28H23N3O2/c1-3-24(25-11-6-20(16-29)14-18(25)2)28(22-10-12-26-23(15-22)17-30-31-26)21-8-4-19(5-9-21)7-13-27(32)33/h4-15,17H,3H2,1-2H3,(H,30,31)(H,32,33)/b13-7+,28-24+
InChIKeyCVCIYXIXOTZBEE-REBLKOJRSA-N
XLogP6.21
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (E)-3-[4-[(E)-2-(4-cyano-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-(4-cyano-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66793234) is (E)-3-[4-[(E)-2-(4-cyano-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-(4-cyano-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-(4-cyano-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(C#N)cc1C.
What is the InChIKey of (E)-3-[4-[(E)-2-(4-cyano-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is CVCIYXIXOTZBEE-REBLKOJRSA-N. The full InChI is InChI=1S/C28H23N3O2/c1-3-24(25-11-6-20(16-29)14-18(25)2)28(22-10-12-26-23(15-22)17-30-31-26)21-8-4-19(5-9-21)7-13-27(32)33/h4-15,17H,3H2,1-2H3,(H,30,31)(H,32,33)/b13-7+,28-24+.
What are the key properties of (E)-3-[4-[(E)-2-(4-cyano-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-(4-cyano-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 433.51 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-(4-cyano-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66793234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).