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

C27H24N2O3 — CID 56941959

IUPAC(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-methoxyphenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)c(OC)c1)c1ccc2[nH]ncc2c1)c1ccccc1
InChIInChI=1S/C27H24N2O3/c1-3-23(18-7-5-4-6-8-18)27(20-11-13-24-22(15-20)17-28-29-24)21-10-9-19(12-14-26(30)31)25(16-21)32-2/h4-17H,3H2,1-2H3,(H,28,29)(H,30,31)/b14-12+,27-23-
InChIKeyWHDLKJNDYWFBIX-UAWLBYJDSA-N
MW424.50 g/mol
LogP6.04
Rot. Bonds7

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

(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-methoxyphenyl]prop-2-enoic acid (PubChem CID 56941959) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is (E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-methoxyphenyl]prop-2-enoic acid
PubChem CID56941959
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-methoxyphenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)c(OC)c1)c1ccc2[nH]ncc2c1)c1ccccc1
InChIInChI=1S/C27H24N2O3/c1-3-23(18-7-5-4-6-8-18)27(20-11-13-24-22(15-20)17-28-29-24)21-10-9-19(12-14-26(30)31)25(16-21)32-2/h4-17H,3H2,1-2H3,(H,28,29)(H,30,31)/b14-12+,27-23-
InChIKeyWHDLKJNDYWFBIX-UAWLBYJDSA-N
XLogP6.04
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 56.04
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-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-methoxyphenyl]prop-2-enoic acid (CID 56941959) is (E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-methoxyphenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)c(OC)c1)c1ccc2[nH]ncc2c1)c1ccccc1.
What is the InChIKey of (E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-methoxyphenyl]prop-2-enoic acid?
The InChIKey is WHDLKJNDYWFBIX-UAWLBYJDSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-3-23(18-7-5-4-6-8-18)27(20-11-13-24-22(15-20)17-28-29-24)21-10-9-19(12-14-26(30)31)25(16-21)32-2/h4-17H,3H2,1-2H3,(H,28,29)(H,30,31)/b14-12+,27-23-.
What are the key properties of (E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-methoxyphenyl]prop-2-enoic acid?
(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-methoxyphenyl]prop-2-enoic acid has a molecular weight of 424.50 g/mol, XLogP of 6.04, 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)-2-phenylbut-1-enyl]-2-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 56941959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).