(E)-3-[4-[(E)-2-(2-cyano-4-methoxyphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid

C30H24FN3O3 — CID 71747336

IUPAC(E)-3-[4-[(E)-2-(2-cyano-4-methoxyphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3n[nH]c(F)c3c2)C2CCC2)c(C#N)c1
InChIInChI=1S/C30H24FN3O3/c1-37-23-11-12-24(22(15-23)17-32)29(19-3-2-4-19)28(20-8-5-18(6-9-20)7-14-27(35)36)21-10-13-26-25(16-21)30(31)34-33-26/h5-16,19H,2-4H2,1H3,(H,33,34)(H,35,36)/b14-7+,29-28+
InChIKeySBJOQGIGXHNMDV-ZDZQMEADSA-N
MW493.54 g/mol
LogP6.44
Rot. Bonds7

About (E)-3-[4-[(E)-2-(2-cyano-4-methoxyphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-2-(2-cyano-4-methoxyphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 71747336) has the molecular formula C30H24FN3O3 and a molecular weight of 493.54 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(2-cyano-4-methoxyphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-(2-cyano-4-methoxyphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
PubChem CID71747336
Molecular FormulaC30H24FN3O3
Molecular Weight493.54 g/mol
Exact Mass493.18
IUPAC Name(E)-3-[4-[(E)-2-(2-cyano-4-methoxyphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3n[nH]c(F)c3c2)C2CCC2)c(C#N)c1
InChIInChI=1S/C30H24FN3O3/c1-37-23-11-12-24(22(15-23)17-32)29(19-3-2-4-19)28(20-8-5-18(6-9-20)7-14-27(35)36)21-10-13-26-25(16-21)30(31)34-33-26/h5-16,19H,2-4H2,1H3,(H,33,34)(H,35,36)/b14-7+,29-28+
InChIKeySBJOQGIGXHNMDV-ZDZQMEADSA-N
XLogP6.44
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.54
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (E)-3-[4-[(E)-2-(2-cyano-4-methoxyphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[4-[(E)-2-(2-chloro-4-methoxyphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 71747699
(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-(2-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 56940946
(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)-2-(2-fluoro-4-methoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793155
3-[4-[2-(2-fluoro-4-methoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793156
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-(trifluoromethoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
CID 66793400
3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
CID 66793401
3-[4-[(Z)-2-(2-fluoro-4-methoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66799658
3-[4-[2-(3-cyclohexyloxyphenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66800122
(E)-3-[4-[(E)-2-(2-fluoro-3-phenoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802406

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-(2-cyano-4-methoxyphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (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) is (E)-3-[4-[(E)-2-(2-cyano-4-methoxyphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-(2-cyano-4-methoxyphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-(2-cyano-4-methoxyphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid is COc1ccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3n[nH]c(F)c3c2)C2CCC2)c(C#N)c1.
What is the InChIKey of (E)-3-[4-[(E)-2-(2-cyano-4-methoxyphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?
The InChIKey is SBJOQGIGXHNMDV-ZDZQMEADSA-N. The full InChI is InChI=1S/C30H24FN3O3/c1-37-23-11-12-24(22(15-23)17-32)29(19-3-2-4-19)28(20-8-5-18(6-9-20)7-14-27(35)36)21-10-13-26-25(16-21)30(31)34-33-26/h5-16,19H,2-4H2,1H3,(H,33,34)(H,35,36)/b14-7+,29-28+.
What are the key properties of (E)-3-[4-[(E)-2-(2-cyano-4-methoxyphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-(2-cyano-4-methoxyphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 493.54 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-(2-cyano-4-methoxyphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71747336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).