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

C26H19ClF2N2O2 — CID 123910540

IUPAC(E)-3-[4-[2-(2-chloro-4-fluorophenyl)-3-fluoro-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC(F)C(=C(c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIInChI=1S/C26H19ClF2N2O2/c1-15(28)25(21-9-8-20(29)13-22(21)27)26(18-7-10-23-19(12-18)14-30-31-23)17-5-2-16(3-6-17)4-11-24(32)33/h2-15H,1H3,(H,30,31)(H,32,33)/b11-4+,26-25?
InChIKeyHSULSQBYHLIKRN-NASLYZOJSA-N
MW464.90 g/mol
LogP6.77
Rot. Bonds6

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

(E)-3-[4-[2-(2-chloro-4-fluorophenyl)-3-fluoro-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 123910540) has the molecular formula C26H19ClF2N2O2 and a molecular weight of 464.90 g/mol. Its IUPAC name is (E)-3-[4-[2-(2-chloro-4-fluorophenyl)-3-fluoro-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-(2-chloro-4-fluorophenyl)-3-fluoro-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID123910540
Molecular FormulaC26H19ClF2N2O2
Molecular Weight464.90 g/mol
Exact Mass464.11
IUPAC Name(E)-3-[4-[2-(2-chloro-4-fluorophenyl)-3-fluoro-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC(F)C(=C(c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIInChI=1S/C26H19ClF2N2O2/c1-15(28)25(21-9-8-20(29)13-22(21)27)26(18-7-10-23-19(12-18)14-30-31-23)17-5-2-16(3-6-17)4-11-24(32)33/h2-15H,1H3,(H,30,31)(H,32,33)/b11-4+,26-25?
InChIKeyHSULSQBYHLIKRN-NASLYZOJSA-N
XLogP6.77
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.90
LogP ≤ 56.77
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-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid
CID 123803747
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
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)-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
(2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 118870189
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
ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate
CID 66794870
3-[4-[2-(5-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793279
3-[4-[3,3,4-trideuterio-2-(2,4-dichlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 123905443

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(2-chloro-4-fluorophenyl)-3-fluoro-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (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) is (E)-3-[4-[2-(2-chloro-4-fluorophenyl)-3-fluoro-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-(2-chloro-4-fluorophenyl)-3-fluoro-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-(2-chloro-4-fluorophenyl)-3-fluoro-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is CC(F)C(=C(c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl.
What is the InChIKey of (E)-3-[4-[2-(2-chloro-4-fluorophenyl)-3-fluoro-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is HSULSQBYHLIKRN-NASLYZOJSA-N. The full InChI is InChI=1S/C26H19ClF2N2O2/c1-15(28)25(21-9-8-20(29)13-22(21)27)26(18-7-10-23-19(12-18)14-30-31-23)17-5-2-16(3-6-17)4-11-24(32)33/h2-15H,1H3,(H,30,31)(H,32,33)/b11-4+,26-25?.
What are the key properties of (E)-3-[4-[2-(2-chloro-4-fluorophenyl)-3-fluoro-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[2-(2-chloro-4-fluorophenyl)-3-fluoro-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 464.90 g/mol, XLogP of 6.77, 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-(2-chloro-4-fluorophenyl)-3-fluoro-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123910540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).