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

C26H21FN2O2 — CID 66793439

IUPAC3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESCCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1F)c1ccccc1
InChIInChI=1S/C26H21FN2O2/c1-2-20(18-6-4-3-5-7-18)25(19-11-8-17(9-12-19)10-15-24(30)31)21-13-14-23-22(26(21)27)16-28-29-23/h3-16H,2H2,1H3,(H,28,29)(H,30,31)
InChIKeyHMRPAKZNRVAKLG-UHFFFAOYSA-N
MW412.46 g/mol
LogP6.17
Rot. Bonds6

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

3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66793439) has the molecular formula C26H21FN2O2 and a molecular weight of 412.46 g/mol. Its IUPAC name is 3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
PubChem CID66793439
Molecular FormulaC26H21FN2O2
Molecular Weight412.46 g/mol
Exact Mass412.16
IUPAC Name3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESCCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1F)c1ccccc1
InChIInChI=1S/C26H21FN2O2/c1-2-20(18-6-4-3-5-7-18)25(19-11-8-17(9-12-19)10-15-24(30)31)21-13-14-23-22(26(21)27)16-28-29-23/h3-16H,2H2,1H3,(H,28,29)(H,30,31)
InChIKeyHMRPAKZNRVAKLG-UHFFFAOYSA-N
XLogP6.17
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 56.17
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

(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
3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793318
3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793317
(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-3-methylphenyl]prop-2-enoic acid
CID 56941964
3-[4-[2-(2-chlorophenyl)-1-(1H-indazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66799920
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
(E)-3-[4-[(E)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 22144591
3-[4-[2-(2,4-difluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793233
3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793700
3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793245
(E)-3-[4-[(E)-2-phenyl-1-[4-(1H-pyrazol-5-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
CID 86270988

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid (CID 66793439) is 3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid is CCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1F)c1ccccc1.
What is the InChIKey of 3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is HMRPAKZNRVAKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O2/c1-2-20(18-6-4-3-5-7-18)25(19-11-8-17(9-12-19)10-15-24(30)31)21-13-14-23-22(26(21)27)16-28-29-23/h3-16H,2H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 412.46 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66793439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).