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

C27H24N2O3 — CID 56942105

IUPAC(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-4-methoxy-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESCOCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccccc1
InChIInChI=1S/C27H24N2O3/c1-32-16-15-24(20-5-3-2-4-6-20)27(22-12-13-25-23(17-22)18-28-29-25)21-10-7-19(8-11-21)9-14-26(30)31/h2-14,17-18H,15-16H2,1H3,(H,28,29)(H,30,31)/b14-9+,27-24+
InChIKeyAXEAZDVBFMLOLG-ZGCBMYLXSA-N
MW424.50 g/mol
LogP5.66
Rot. Bonds8

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

(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-4-methoxy-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 56942105) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-4-methoxy-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-4-methoxy-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
PubChem CID56942105
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-4-methoxy-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESCOCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccccc1
InChIInChI=1S/C27H24N2O3/c1-32-16-15-24(20-5-3-2-4-6-20)27(22-12-13-25-23(17-22)18-28-29-25)21-10-7-19(8-11-21)9-14-26(30)31/h2-14,17-18H,15-16H2,1H3,(H,28,29)(H,30,31)/b14-9+,27-24+
InChIKeyAXEAZDVBFMLOLG-ZGCBMYLXSA-N
XLogP5.66
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.66
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-[(E)-1-(1H-indazol-5-yl)-4-methoxy-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-4-methoxy-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid (CID 56942105) is (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-4-methoxy-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-4-methoxy-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-4-methoxy-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid is COCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccccc1.
What is the InChIKey of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-4-methoxy-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is AXEAZDVBFMLOLG-ZGCBMYLXSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-32-16-15-24(20-5-3-2-4-6-20)27(22-12-13-25-23(17-22)18-28-29-25)21-10-7-19(8-11-21)9-14-26(30)31/h2-14,17-18H,15-16H2,1H3,(H,28,29)(H,30,31)/b14-9+,27-24+.
What are the key properties of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-4-methoxy-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-4-methoxy-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 424.50 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-4-methoxy-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 56942105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).