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

C27H21ClF2N2O2 — CID 154070851

IUPAC3-[4-[2-(4-chloro-2-fluorophenyl)-1-(3-fluoro-2H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESCC(C)C(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2n[nH]c(F)c2c1)c1ccc(Cl)cc1F
InChIInChI=1S/C27H21ClF2N2O2/c1-15(2)25(20-10-9-19(28)14-22(20)29)26(17-6-3-16(4-7-17)5-12-24(33)34)18-8-11-23-21(13-18)27(30)32-31-23/h3-15H,1-2H3,(H,31,32)(H,33,34)
InChIKeyLURLJMXYOKBZPQ-UHFFFAOYSA-N
MW478.93 g/mol
LogP7.21
Rot. Bonds6

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

3-[4-[2-(4-chloro-2-fluorophenyl)-1-(3-fluoro-2H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 154070851) has the molecular formula C27H21ClF2N2O2 and a molecular weight of 478.93 g/mol. Its IUPAC name is 3-[4-[2-(4-chloro-2-fluorophenyl)-1-(3-fluoro-2H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(4-chloro-2-fluorophenyl)-1-(3-fluoro-2H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid
PubChem CID154070851
Molecular FormulaC27H21ClF2N2O2
Molecular Weight478.93 g/mol
Exact Mass478.13
IUPAC Name3-[4-[2-(4-chloro-2-fluorophenyl)-1-(3-fluoro-2H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESCC(C)C(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2n[nH]c(F)c2c1)c1ccc(Cl)cc1F
InChIInChI=1S/C27H21ClF2N2O2/c1-15(2)25(20-10-9-19(28)14-22(20)29)26(17-6-3-16(4-7-17)5-12-24(33)34)18-8-11-23-21(13-18)27(30)32-31-23/h3-15H,1-2H3,(H,31,32)(H,33,34)
InChIKeyLURLJMXYOKBZPQ-UHFFFAOYSA-N
XLogP7.21
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.93
LogP ≤ 57.21
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

(E)-3-[4-[(E)-2-(4-chloro-2-cyanophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 71745165
3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 66793385
3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methylsulfonylphenyl)ethenyl]phenyl]prop-2-enoic acid
CID 78168239
3-[4-[1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 154070852
3-[4-[2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 66803124
(E)-3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid
CID 123803747
(E)-3-[4-[2-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 123710559
(E)-3-[4-[(E)-2-(2-cyano-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 71747517
(E)-3-[4-[2-(2-chloro-4-fluorophenyl)-3-fluoro-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 123910540
(E)-3-[4-[(E)-2-cyclobutyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 71745166
3-fluoro-2H-indazole-5-carboxylic acid
CID 118879459
(E)-3-[4-[2-cyclobutyl-2-(3,5-dichloro-2-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]-2-fluorophenyl]prop-2-enoic acid
CID 123547752

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-chloro-2-fluorophenyl)-1-(3-fluoro-2H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-(4-chloro-2-fluorophenyl)-1-(3-fluoro-2H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid (CID 154070851) is 3-[4-[2-(4-chloro-2-fluorophenyl)-1-(3-fluoro-2H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(4-chloro-2-fluorophenyl)-1-(3-fluoro-2H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(4-chloro-2-fluorophenyl)-1-(3-fluoro-2H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid is CC(C)C(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2n[nH]c(F)c2c1)c1ccc(Cl)cc1F.
What is the InChIKey of 3-[4-[2-(4-chloro-2-fluorophenyl)-1-(3-fluoro-2H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is LURLJMXYOKBZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF2N2O2/c1-15(2)25(20-10-9-19(28)14-22(20)29)26(17-6-3-16(4-7-17)5-12-24(33)34)18-8-11-23-21(13-18)27(30)32-31-23/h3-15H,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 3-[4-[2-(4-chloro-2-fluorophenyl)-1-(3-fluoro-2H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid?
3-[4-[2-(4-chloro-2-fluorophenyl)-1-(3-fluoro-2H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 478.93 g/mol, XLogP of 7.21, 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-fluorophenyl)-1-(3-fluoro-2H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 154070851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).