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

C26H20Cl2N2O2 — CID 123905443

IUPAC3-[4-[3,3,4-trideuterio-2-(2,4-dichlorophenyl)-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(Cl)cc1Cl
InChIInChI=1S/C26H20Cl2N2O2/c1-2-21(22-10-9-20(27)14-23(22)28)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
InChIKeyOJSGCLBRJPCHGI-APAIHEESSA-N
MW466.38 g/mol
LogP7.34
Rot. Bonds7

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

3-[4-[3,3,4-trideuterio-2-(2,4-dichlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 123905443) has the molecular formula C26H20Cl2N2O2 and a molecular weight of 466.38 g/mol. Its IUPAC name is 3-[4-[3,3,4-trideuterio-2-(2,4-dichlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[3,3,4-trideuterio-2-(2,4-dichlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID123905443
Molecular FormulaC26H20Cl2N2O2
Molecular Weight466.38 g/mol
Exact Mass465.11
IUPAC Name3-[4-[3,3,4-trideuterio-2-(2,4-dichlorophenyl)-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(Cl)cc1Cl
InChIInChI=1S/C26H20Cl2N2O2/c1-2-21(22-10-9-20(27)14-23(22)28)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
InChIKeyOJSGCLBRJPCHGI-APAIHEESSA-N
XLogP7.34
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.38
LogP ≤ 57.34
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-(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-[(Z)-2-(2,4-dichlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793323
3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793336
(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
3-[4-[2-(2,4-difluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793233
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-[(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
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-(1H-indazol-5-yl)-2-pyrimidin-5-ylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66802169
(E)-3-[4-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 56941386

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,3,4-trideuterio-2-(2,4-dichlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of 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) is 3-[4-[3,3,4-trideuterio-2-(2,4-dichlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[3,3,4-trideuterio-2-(2,4-dichlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[3,3,4-trideuterio-2-(2,4-dichlorophenyl)-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(Cl)cc1Cl.
What is the InChIKey of 3-[4-[3,3,4-trideuterio-2-(2,4-dichlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is OJSGCLBRJPCHGI-APAIHEESSA-N. The full InChI is InChI=1S/C26H20Cl2N2O2/c1-2-21(22-10-9-20(27)14-23(22)28)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-[3,3,4-trideuterio-2-(2,4-dichlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
3-[4-[3,3,4-trideuterio-2-(2,4-dichlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 466.38 g/mol, XLogP of 7.34, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,3,4-trideuterio-2-(2,4-dichlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123905443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).