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

C27H20ClF3N2O2 — CID 66793336

IUPAC3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C27H20ClF3N2O2/c1-2-21(22-10-9-20(28)14-23(22)27(29,30)31)26(18-8-11-24-19(13-18)15-32-33-24)17-6-3-16(4-7-17)5-12-25(34)35/h3-15H,2H2,1H3,(H,32,33)(H,34,35)
InChIKeyXQDSROUBCBIJKW-UHFFFAOYSA-N
MW496.92 g/mol
LogP7.70
Rot. Bonds6

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

3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66793336) has the molecular formula C27H20ClF3N2O2 and a molecular weight of 496.92 g/mol. Its IUPAC name is 3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID66793336
Molecular FormulaC27H20ClF3N2O2
Molecular Weight496.92 g/mol
Exact Mass496.12
IUPAC Name3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C27H20ClF3N2O2/c1-2-21(22-10-9-20(28)14-23(22)27(29,30)31)26(18-8-11-24-19(13-18)15-32-33-24)17-6-3-16(4-7-17)5-12-25(34)35/h3-15H,2H2,1H3,(H,32,33)(H,34,35)
InChIKeyXQDSROUBCBIJKW-UHFFFAOYSA-N
XLogP7.70
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.92
LogP ≤ 57.70
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-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66793336) is 3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is CCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is XQDSROUBCBIJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N2O2/c1-2-21(22-10-9-20(28)14-23(22)27(29,30)31)26(18-8-11-24-19(13-18)15-32-33-24)17-6-3-16(4-7-17)5-12-25(34)35/h3-15H,2H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 496.92 g/mol, XLogP of 7.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66793336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).