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

C27H21F3N2O3 — CID 66793401

IUPAC3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
SMILESCCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C27H21F3N2O3/c1-2-23(19-4-3-5-22(15-19)35-27(28,29)30)26(20-11-12-24-21(14-20)16-31-32-24)18-9-6-17(7-10-18)8-13-25(33)34/h3-16H,2H2,1H3,(H,31,32)(H,33,34)
InChIKeyWJEYHMGZXYEZGX-UHFFFAOYSA-N
MW478.47 g/mol
LogP6.93
Rot. Bonds7

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

3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66793401) has the molecular formula C27H21F3N2O3 and a molecular weight of 478.47 g/mol. Its IUPAC name is 3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID66793401
Molecular FormulaC27H21F3N2O3
Molecular Weight478.47 g/mol
Exact Mass478.15
IUPAC Name3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
SMILESCCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C27H21F3N2O3/c1-2-23(19-4-3-5-22(15-19)35-27(28,29)30)26(20-11-12-24-21(14-20)16-31-32-24)18-9-6-17(7-10-18)8-13-25(33)34/h3-16H,2H2,1H3,(H,31,32)(H,33,34)
InChIKeyWJEYHMGZXYEZGX-UHFFFAOYSA-N
XLogP6.93
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(E)-2-(2-cyano-4-methoxyphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 71747336
(E)-3-[4-[(6S,8R)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]prop-2-enoic acid
CID 132046174
(E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]prop-2-enoic acid
CID 132046817
(E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-fluoro-5-methoxyphenyl]prop-2-enoic acid
CID 132046819
(E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-fluoro-5-methoxyphenyl]prop-2-enoic acid
CID 155566802
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 56940946
(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-3-methoxyphenyl]prop-2-enoic acid
CID 56941825
(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-methoxyphenyl]prop-2-enoic acid
CID 56941959
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-4-methoxy-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 56942105
(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-3-methoxy-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid
CID 56942247
(E)-3-[4-[(Z)-3,3-difluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid
CID 56942702
(E)-3-[4-[(Z)-3,3,3-trifluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid
CID 56942861

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid (CID 66793401) is 3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid is CCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is WJEYHMGZXYEZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O3/c1-2-23(19-4-3-5-22(15-19)35-27(28,29)30)26(20-11-12-24-21(14-20)16-31-32-24)18-9-6-17(7-10-18)8-13-25(33)34/h3-16H,2H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid?
3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 478.47 g/mol, XLogP of 6.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66793401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).