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

C27H24N2O3 — CID 56940946

IUPAC(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccccc1OC
InChIInChI=1S/C27H24N2O3/c1-3-22(23-6-4-5-7-25(23)32-2)27(20-13-14-24-21(16-20)17-28-29-24)19-11-8-18(9-12-19)10-15-26(30)31/h4-17H,3H2,1-2H3,(H,28,29)(H,30,31)/b15-10+,27-22+
InChIKeyDVCGFGFMOUUALV-FDTZCEHLSA-N
MW424.50 g/mol
LogP6.04
Rot. Bonds7

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

(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 56940946) 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)-2-(2-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID56940946
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccccc1OC
InChIInChI=1S/C27H24N2O3/c1-3-22(23-6-4-5-7-25(23)32-2)27(20-13-14-24-21(16-20)17-28-29-24)19-11-8-18(9-12-19)10-15-26(30)31/h4-17H,3H2,1-2H3,(H,28,29)(H,30,31)/b15-10+,27-22+
InChIKeyDVCGFGFMOUUALV-FDTZCEHLSA-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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Related Compounds

(E)-3-[4-[(E)-2-(2-cyano-4-methoxyphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 71747336
(E)-3-[4-[(6S,8R)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]prop-2-enoic acid
CID 132046174
(E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]prop-2-enoic acid
CID 132046817
(E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-fluoro-5-methoxyphenyl]prop-2-enoic acid
CID 132046819
(E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-fluoro-5-methoxyphenyl]prop-2-enoic acid
CID 155566802
(E)-3-[3-(2-Ethoxy-3,5-diisopropyl-phenyl)-1H-indazol-5-yl]-but-2-enoic acid
CID 10112018
(E)-3-(4-((E)-1-(1H-Indazol-5-yl)-2-phenylbut-1-en-1-yl)phenyl)acrylic acid
CID 56927060
(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-3-methoxyphenyl]prop-2-enoic acid
CID 56941825
(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-methoxyphenyl]prop-2-enoic acid
CID 56941959
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid
CID 56941962
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylpent-1-enyl]phenyl]prop-2-enoic acid
CID 56941963
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-4-methoxy-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 56942105

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid (CID 56940946) is (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccccc1OC.
What is the InChIKey of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is DVCGFGFMOUUALV-FDTZCEHLSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-3-22(23-6-4-5-7-25(23)32-2)27(20-13-14-24-21(16-20)17-28-29-24)19-11-8-18(9-12-19)10-15-26(30)31/h4-17H,3H2,1-2H3,(H,28,29)(H,30,31)/b15-10+,27-22+.
What are the key properties of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methoxyphenyl)but-1-enyl]phenyl]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-[(E)-1-(1H-indazol-5-yl)-2-(2-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 56940946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).