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

C26H22N2O3 — CID 56942104

IUPAC(E)-3-[4-[(E)-4-hydroxy-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(/C(=C(/CCO)c2ccccc2)c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C26H22N2O3/c29-15-14-23(19-4-2-1-3-5-19)26(21-11-12-24-22(16-21)17-27-28-24)20-9-6-18(7-10-20)8-13-25(30)31/h1-13,16-17,29H,14-15H2,(H,27,28)(H,30,31)/b13-8+,26-23+
InChIKeyRQMGXFBLPIATQC-LDPXRHKHSA-N
MW410.47 g/mol
LogP5.00
Rot. Bonds7

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

(E)-3-[4-[(E)-4-hydroxy-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 56942104) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is (E)-3-[4-[(E)-4-hydroxy-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-4-hydroxy-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
PubChem CID56942104
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name(E)-3-[4-[(E)-4-hydroxy-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(/C(=C(/CCO)c2ccccc2)c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C26H22N2O3/c29-15-14-23(19-4-2-1-3-5-19)26(21-11-12-24-22(16-21)17-27-28-24)20-9-6-18(7-10-20)8-13-25(30)31/h1-13,16-17,29H,14-15H2,(H,27,28)(H,30,31)/b13-8+,26-23+
InChIKeyRQMGXFBLPIATQC-LDPXRHKHSA-N
XLogP5.00
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.00
H-Bond Donors ≤ 53
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)-4-hydroxy-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-4-hydroxy-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid (CID 56942104) is (E)-3-[4-[(E)-4-hydroxy-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-4-hydroxy-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-4-hydroxy-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(/C(=C(/CCO)c2ccccc2)c2ccc3[nH]ncc3c2)cc1.
What is the InChIKey of (E)-3-[4-[(E)-4-hydroxy-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is RQMGXFBLPIATQC-LDPXRHKHSA-N. The full InChI is InChI=1S/C26H22N2O3/c29-15-14-23(19-4-2-1-3-5-19)26(21-11-12-24-22(16-21)17-27-28-24)20-9-6-18(7-10-20)8-13-25(30)31/h1-13,16-17,29H,14-15H2,(H,27,28)(H,30,31)/b13-8+,26-23+.
What are the key properties of (E)-3-[4-[(E)-4-hydroxy-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-4-hydroxy-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 410.47 g/mol, XLogP of 5.00, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-4-hydroxy-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 56942104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).