(E)-3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid

C28H25FN2O2 — CID 123803747

IUPAC(E)-3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESCc1cc(F)ccc1C(=C(c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)C(C)C
InChIInChI=1S/C28H25FN2O2/c1-17(2)27(24-11-10-23(29)14-18(24)3)28(21-9-12-25-22(15-21)16-30-31-25)20-7-4-19(5-8-20)6-13-26(32)33/h4-17H,1-3H3,(H,30,31)(H,32,33)/b13-6+,28-27?
InChIKeyUOARSJQMDVINQJ-YMVDPDMYSA-N
MW440.52 g/mol
LogP6.72
Rot. Bonds6

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

(E)-3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 123803747) has the molecular formula C28H25FN2O2 and a molecular weight of 440.52 g/mol. Its IUPAC name is (E)-3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid
PubChem CID123803747
Molecular FormulaC28H25FN2O2
Molecular Weight440.52 g/mol
Exact Mass440.19
IUPAC Name(E)-3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESCc1cc(F)ccc1C(=C(c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)C(C)C
InChIInChI=1S/C28H25FN2O2/c1-17(2)27(24-11-10-23(29)14-18(24)3)28(21-9-12-25-22(15-21)16-30-31-25)20-7-4-19(5-8-20)6-13-26(32)33/h4-17H,1-3H3,(H,30,31)(H,32,33)/b13-6+,28-27?
InChIKeyUOARSJQMDVINQJ-YMVDPDMYSA-N
XLogP6.72
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793700
(E)-3-[4-[2-(2-chloro-4-fluorophenyl)-3-fluoro-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 123910540
3-[4-[2-(5-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793279
3-[4-[2-(2,4-difluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793233
3-[4-[(E)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793616
3-[4-[(Z)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793617
3-[4-[2-(2-chloro-4-fluorophenyl)-3,3,4-trideuterio-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 123382688
(E)-3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-(4-fluoro-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 123265027
(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-3-methylphenyl]prop-2-enoic acid
CID 56941964
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793197
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-[3,3,3-trifluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid
CID 66793594

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid (CID 123803747) is (E)-3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid is Cc1cc(F)ccc1C(=C(c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)C(C)C.
What is the InChIKey of (E)-3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is UOARSJQMDVINQJ-YMVDPDMYSA-N. The full InChI is InChI=1S/C28H25FN2O2/c1-17(2)27(24-11-10-23(29)14-18(24)3)28(21-9-12-25-22(15-21)16-30-31-25)20-7-4-19(5-8-20)6-13-26(32)33/h4-17H,1-3H3,(H,30,31)(H,32,33)/b13-6+,28-27?.
What are the key properties of (E)-3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 440.52 g/mol, XLogP of 6.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123803747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).