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

C26H20ClFN2O2 — CID 123382688

IUPAC3-[4-[2-(2-chloro-4-fluorophenyl)-3,3,4-trideuterio-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILES[2H]CC([2H])([2H])C(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIInChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/i1D,2D2
InChIKeyBURHGPHDEVGCEZ-APAIHEESSA-N
MW449.93 g/mol
LogP6.82
Rot. Bonds7

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

3-[4-[2-(2-chloro-4-fluorophenyl)-3,3,4-trideuterio-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 123382688) has the molecular formula C26H20ClFN2O2 and a molecular weight of 449.93 g/mol. Its IUPAC name is 3-[4-[2-(2-chloro-4-fluorophenyl)-3,3,4-trideuterio-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-chloro-4-fluorophenyl)-3,3,4-trideuterio-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID123382688
Molecular FormulaC26H20ClFN2O2
Molecular Weight449.93 g/mol
Exact Mass449.14
IUPAC Name3-[4-[2-(2-chloro-4-fluorophenyl)-3,3,4-trideuterio-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILES[2H]CC([2H])([2H])C(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIInChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/i1D,2D2
InChIKeyBURHGPHDEVGCEZ-APAIHEESSA-N
XLogP6.82
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.93
LogP ≤ 56.82
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 3-[4-[2-(2-chloro-4-fluorophenyl)-3,3,4-trideuterio-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of 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) is 3-[4-[2-(2-chloro-4-fluorophenyl)-3,3,4-trideuterio-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(2-chloro-4-fluorophenyl)-3,3,4-trideuterio-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(2-chloro-4-fluorophenyl)-3,3,4-trideuterio-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is [2H]CC([2H])([2H])C(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl.
What is the InChIKey of 3-[4-[2-(2-chloro-4-fluorophenyl)-3,3,4-trideuterio-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is BURHGPHDEVGCEZ-APAIHEESSA-N. The full InChI is InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/i1D,2D2.
What are the key properties of 3-[4-[2-(2-chloro-4-fluorophenyl)-3,3,4-trideuterio-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
3-[4-[2-(2-chloro-4-fluorophenyl)-3,3,4-trideuterio-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 449.93 g/mol, XLogP of 6.82, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-chloro-4-fluorophenyl)-3,3,4-trideuterio-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123382688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).