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

C27H23FN2O2 — CID 66793700

IUPAC3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1C
InChIInChI=1S/C27H23FN2O2/c1-3-23(24-11-10-22(28)14-17(24)2)27(20-9-12-25-21(15-20)16-29-30-25)19-7-4-18(5-8-19)6-13-26(31)32/h4-16H,3H2,1-2H3,(H,29,30)(H,31,32)
InChIKeySRJSMUBSEVISSQ-UHFFFAOYSA-N
MW426.49 g/mol
LogP6.48
Rot. Bonds6

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

3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66793700) has the molecular formula C27H23FN2O2 and a molecular weight of 426.49 g/mol. Its IUPAC name is 3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID66793700
Molecular FormulaC27H23FN2O2
Molecular Weight426.49 g/mol
Exact Mass426.17
IUPAC Name3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1C
InChIInChI=1S/C27H23FN2O2/c1-3-23(24-11-10-22(28)14-17(24)2)27(20-9-12-25-21(15-20)16-29-30-25)19-7-4-18(5-8-19)6-13-26(31)32/h4-16H,3H2,1-2H3,(H,29,30)(H,31,32)
InChIKeySRJSMUBSEVISSQ-UHFFFAOYSA-N
XLogP6.48
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 56.48
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-(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
(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-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793197
(E)-3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid
CID 123803747
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-[(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
3-[4-[(Z)-2-(2,4-dichlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793323
ethyl 3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate
CID 174686994

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66793700) is 3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is CCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1C.
What is the InChIKey of 3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is SRJSMUBSEVISSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O2/c1-3-23(24-11-10-22(28)14-17(24)2)27(20-9-12-25-21(15-20)16-29-30-25)19-7-4-18(5-8-19)6-13-26(31)32/h4-16H,3H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 426.49 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66793700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).