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

C27H22F2N2O2 — CID 123265027

IUPAC(E)-3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-(4-fluoro-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCCC(=C(c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1F)c1ccc(F)cc1C
InChIInChI=1S/C27H22F2N2O2/c1-3-20(21-10-9-19(28)14-16(21)2)26(18-7-4-17(5-8-18)6-13-25(32)33)22-11-12-24-23(27(22)29)15-30-31-24/h4-15H,3H2,1-2H3,(H,30,31)(H,32,33)/b13-6+,26-20?
InChIKeyIBQKMYOYOWDISZ-MZNWVJEPSA-N
MW444.48 g/mol
LogP6.62
Rot. Bonds6

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

(E)-3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-(4-fluoro-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 123265027) has the molecular formula C27H22F2N2O2 and a molecular weight of 444.48 g/mol. Its IUPAC name is (E)-3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-(4-fluoro-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-(4-fluoro-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID123265027
Molecular FormulaC27H22F2N2O2
Molecular Weight444.48 g/mol
Exact Mass444.16
IUPAC Name(E)-3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-(4-fluoro-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCCC(=C(c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1F)c1ccc(F)cc1C
InChIInChI=1S/C27H22F2N2O2/c1-3-20(21-10-9-19(28)14-16(21)2)26(18-7-4-17(5-8-18)6-13-25(32)33)22-11-12-24-23(27(22)29)15-30-31-24/h4-15H,3H2,1-2H3,(H,30,31)(H,32,33)/b13-6+,26-20?
InChIKeyIBQKMYOYOWDISZ-MZNWVJEPSA-N
XLogP6.62
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 56.62
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
3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793439
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-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid
CID 123803747
(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-[2-(2-chlorophenyl)-1-(1H-indazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66799920
3-[4-[(Z)-2-(2-fluoro-4-methoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66799658
(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-3-methylphenyl]prop-2-enoic acid
CID 56941964
3-[4-[(Z)-2-(2,4-dichlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793323

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-(4-fluoro-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (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) is (E)-3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-(4-fluoro-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-(4-fluoro-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-(4-fluoro-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid is CCC(=C(c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1F)c1ccc(F)cc1C.
What is the InChIKey of (E)-3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-(4-fluoro-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is IBQKMYOYOWDISZ-MZNWVJEPSA-N. The full InChI is InChI=1S/C27H22F2N2O2/c1-3-20(21-10-9-19(28)14-16(21)2)26(18-7-4-17(5-8-18)6-13-25(32)33)22-11-12-24-23(27(22)29)15-30-31-24/h4-15H,3H2,1-2H3,(H,30,31)(H,32,33)/b13-6+,26-20?.
What are the key properties of (E)-3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-(4-fluoro-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-(4-fluoro-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 444.48 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-(4-fluoro-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123265027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).