[2-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate

C26H21ClN2O2 — CID 174699298

IUPAC[2-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1/C(=C(\CCCl)c1ccccc1)c1ccc2[nH]ncc2c1
InChIInChI=1S/C26H21ClN2O2/c1-2-25(30)31-24-11-7-6-10-22(24)26(19-12-13-23-20(16-19)17-28-29-23)21(14-15-27)18-8-4-3-5-9-18/h2-13,16-17H,1,14-15H2,(H,28,29)/b26-21+
InChIKeyLIERNWPJCMEELS-YYADALCUSA-N
MW428.92 g/mol
LogP6.24
Rot. Bonds7

About [2-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate

[2-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate (PubChem CID 174699298) has the molecular formula C26H21ClN2O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is [2-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate
PubChem CID174699298
Molecular FormulaC26H21ClN2O2
Molecular Weight428.92 g/mol
Exact Mass428.13
IUPAC Name[2-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1/C(=C(\CCCl)c1ccccc1)c1ccc2[nH]ncc2c1
InChIInChI=1S/C26H21ClN2O2/c1-2-25(30)31-24-11-7-6-10-22(24)26(19-12-13-23-20(16-19)17-28-29-23)21(14-15-27)18-8-4-3-5-9-18/h2-13,16-17H,1,14-15H2,(H,28,29)/b26-21+
InChIKeyLIERNWPJCMEELS-YYADALCUSA-N
XLogP6.24
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(E)-1-(1H-indazol-5-yl)-2-(4-methylphenyl)but-1-enyl]phenyl] prop-2-enoate
CID 174686933
[2-[(E)-1-(1H-indazol-5-yl)-2-thiophen-2-ylbut-1-enyl]phenyl] prop-2-enoate
CID 174686819
[2-[(E)-2-(4-hexoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate
CID 174699348
[2-[(E)-2-(1-benzothiophen-5-yl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate
CID 174686977
[2-[(E)-4-fluoro-1-(4-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate
CID 174699255
[2-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenyl] prop-2-enoate
CID 174686822
(E)-3-[4-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 56941386
[2-[(E)-1-(2-oxo-1H-quinolin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate
CID 174686879
5-[(E)-2-(2-methoxyphenyl)-1-phenylbut-1-enyl]-1H-indazole
CID 141327801
[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate
CID 174686988
[2-[(E)-1-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate
CID 174686826
(E)-3-[4-[(E)-4-hydroxy-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 56942104

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate?
The IUPAC name of [2-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate (CID 174699298) is [2-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate.
What is the SMILES notation for [2-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate?
The canonical SMILES for [2-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccccc1/C(=C(\CCCl)c1ccccc1)c1ccc2[nH]ncc2c1.
What is the InChIKey of [2-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate?
The InChIKey is LIERNWPJCMEELS-YYADALCUSA-N. The full InChI is InChI=1S/C26H21ClN2O2/c1-2-25(30)31-24-11-7-6-10-22(24)26(19-12-13-23-20(16-19)17-28-29-23)21(14-15-27)18-8-4-3-5-9-18/h2-13,16-17H,1,14-15H2,(H,28,29)/b26-21+.
What are the key properties of [2-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate?
[2-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate has a molecular weight of 428.92 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate is sourced from PubChem (CID 174699298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).