(E)-3-[4-[(E)-2-(2,4-dichlorophenyl)-1-(7-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid

C26H19Cl2FN2O2 — CID 66793533

IUPAC(E)-3-[4-[(E)-2-(2,4-dichlorophenyl)-1-(7-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc(F)c2[nH]ncc2c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H19Cl2FN2O2/c1-2-20(21-9-8-19(27)13-22(21)28)25(16-6-3-15(4-7-16)5-10-24(32)33)17-11-18-14-30-31-26(18)23(29)12-17/h3-14H,2H2,1H3,(H,30,31)(H,32,33)/b10-5+,25-20+
InChIKeyHHBQCWWOGRMDNS-XELCXUBQSA-N
MW481.35 g/mol
LogP7.48
Rot. Bonds6

About (E)-3-[4-[(E)-2-(2,4-dichlorophenyl)-1-(7-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-2-(2,4-dichlorophenyl)-1-(7-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66793533) has the molecular formula C26H19Cl2FN2O2 and a molecular weight of 481.35 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(2,4-dichlorophenyl)-1-(7-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-(2,4-dichlorophenyl)-1-(7-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID66793533
Molecular FormulaC26H19Cl2FN2O2
Molecular Weight481.35 g/mol
Exact Mass480.08
IUPAC Name(E)-3-[4-[(E)-2-(2,4-dichlorophenyl)-1-(7-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc(F)c2[nH]ncc2c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H19Cl2FN2O2/c1-2-20(21-9-8-19(27)13-22(21)28)25(16-6-3-15(4-7-16)5-10-24(32)33)17-11-18-14-30-31-26(18)23(29)12-17/h3-14H,2H2,1H3,(H,30,31)(H,32,33)/b10-5+,25-20+
InChIKeyHHBQCWWOGRMDNS-XELCXUBQSA-N
XLogP7.48
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.35
LogP ≤ 57.48
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-(2,4-dichlorophenyl)-1-(7-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-(2,4-dichlorophenyl)-1-(7-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66793533) is (E)-3-[4-[(E)-2-(2,4-dichlorophenyl)-1-(7-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-(2,4-dichlorophenyl)-1-(7-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-(2,4-dichlorophenyl)-1-(7-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc(F)c2[nH]ncc2c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-3-[4-[(E)-2-(2,4-dichlorophenyl)-1-(7-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is HHBQCWWOGRMDNS-XELCXUBQSA-N. The full InChI is InChI=1S/C26H19Cl2FN2O2/c1-2-20(21-9-8-19(27)13-22(21)28)25(16-6-3-15(4-7-16)5-10-24(32)33)17-11-18-14-30-31-26(18)23(29)12-17/h3-14H,2H2,1H3,(H,30,31)(H,32,33)/b10-5+,25-20+.
What are the key properties of (E)-3-[4-[(E)-2-(2,4-dichlorophenyl)-1-(7-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-(2,4-dichlorophenyl)-1-(7-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 481.35 g/mol, XLogP of 7.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-(2,4-dichlorophenyl)-1-(7-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66793533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).