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

C26H21ClN2O2 — CID 56940799

IUPAC(E)-3-[4-[(E)-2-(3-chlorophenyl)-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)c1cccc(Cl)c1
InChIInChI=1S/C26H21ClN2O2/c1-2-23(19-4-3-5-22(27)15-19)26(20-11-12-24-21(14-20)16-28-29-24)18-9-6-17(7-10-18)8-13-25(30)31/h3-16H,2H2,1H3,(H,28,29)(H,30,31)/b13-8+,26-23+
InChIKeyFNPBSZAJZKLOLM-LDPXRHKHSA-N
MW428.92 g/mol
LogP6.68
Rot. Bonds6

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

(E)-3-[4-[(E)-2-(3-chlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 56940799) has the molecular formula C26H21ClN2O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(3-chlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-(3-chlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID56940799
Molecular FormulaC26H21ClN2O2
Molecular Weight428.92 g/mol
Exact Mass428.13
IUPAC Name(E)-3-[4-[(E)-2-(3-chlorophenyl)-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)c1cccc(Cl)c1
InChIInChI=1S/C26H21ClN2O2/c1-2-23(19-4-3-5-22(27)15-19)26(20-11-12-24-21(14-20)16-28-29-24)18-9-6-17(7-10-18)8-13-25(30)31/h3-16H,2H2,1H3,(H,28,29)(H,30,31)/b13-8+,26-23+
InChIKeyFNPBSZAJZKLOLM-LDPXRHKHSA-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 (E)-3-[4-[(E)-2-(3-chlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-(3-chlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 56940799) is (E)-3-[4-[(E)-2-(3-chlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-(3-chlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-(3-chlorophenyl)-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)c1cccc(Cl)c1.
What is the InChIKey of (E)-3-[4-[(E)-2-(3-chlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is FNPBSZAJZKLOLM-LDPXRHKHSA-N. The full InChI is InChI=1S/C26H21ClN2O2/c1-2-23(19-4-3-5-22(27)15-19)26(20-11-12-24-21(14-20)16-28-29-24)18-9-6-17(7-10-18)8-13-25(30)31/h3-16H,2H2,1H3,(H,28,29)(H,30,31)/b13-8+,26-23+.
What are the key properties of (E)-3-[4-[(E)-2-(3-chlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-(3-chlorophenyl)-1-(1H-indazol-5-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 (E)-3-[4-[(E)-2-(3-chlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 56940799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).