(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-3-methoxy-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid

C26H22N2O3 — CID 56942247

IUPAC(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-3-methoxy-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid
SMILESCOC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccccc1
InChIInChI=1S/C26H22N2O3/c1-31-17-23(19-5-3-2-4-6-19)26(21-12-13-24-22(15-21)16-27-28-24)20-10-7-18(8-11-20)9-14-25(29)30/h2-16H,17H2,1H3,(H,27,28)(H,29,30)/b14-9+,26-23+
InChIKeyFFWPTFBKOVWYNP-YITNKKICSA-N
MW410.47 g/mol
LogP5.27
Rot. Bonds7

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

(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-3-methoxy-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 56942247) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is (E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-3-methoxy-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-3-methoxy-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid
PubChem CID56942247
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-3-methoxy-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid
SMILESCOC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccccc1
InChIInChI=1S/C26H22N2O3/c1-31-17-23(19-5-3-2-4-6-19)26(21-12-13-24-22(15-21)16-27-28-24)20-10-7-18(8-11-20)9-14-25(29)30/h2-16H,17H2,1H3,(H,27,28)(H,29,30)/b14-9+,26-23+
InChIKeyFFWPTFBKOVWYNP-YITNKKICSA-N
XLogP5.27
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.27
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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Related Compounds

Brilanestrant
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(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
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(E)-3-(4-((E)-1-(1H-Indazol-5-yl)-2-phenylbut-1-en-1-yl)phenyl)acrylic acid
CID 56927060
(E)-3-[4-[(E)-2-(3-chlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
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(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-3-methoxy-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-3-methoxy-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid (CID 56942247) is (E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-3-methoxy-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-3-methoxy-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-3-methoxy-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid is COC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccccc1.
What is the InChIKey of (E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-3-methoxy-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is FFWPTFBKOVWYNP-YITNKKICSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-31-17-23(19-5-3-2-4-6-19)26(21-12-13-24-22(15-21)16-27-28-24)20-10-7-18(8-11-20)9-14-25(29)30/h2-16H,17H2,1H3,(H,27,28)(H,29,30)/b14-9+,26-23+.
What are the key properties of (E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-3-methoxy-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-3-methoxy-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 410.47 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-3-methoxy-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 56942247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).