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

C28H25FN2O3 — CID 154070852

IUPAC3-[4-[1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2n[nH]c(F)c2c1)c1ccc(OC)cc1C
InChIInChI=1S/C28H25FN2O3/c1-4-22(23-12-11-21(34-3)15-17(23)2)27(19-8-5-18(6-9-19)7-14-26(32)33)20-10-13-25-24(16-20)28(29)31-30-25/h5-16H,4H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyCBOCKJWDOMJBIA-UHFFFAOYSA-N
MW456.52 g/mol
LogP6.49
Rot. Bonds7

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

3-[4-[1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 154070852) has the molecular formula C28H25FN2O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is 3-[4-[1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID154070852
Molecular FormulaC28H25FN2O3
Molecular Weight456.52 g/mol
Exact Mass456.18
IUPAC Name3-[4-[1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2n[nH]c(F)c2c1)c1ccc(OC)cc1C
InChIInChI=1S/C28H25FN2O3/c1-4-22(23-12-11-21(34-3)15-17(23)2)27(19-8-5-18(6-9-19)7-14-26(32)33)20-10-13-25-24(16-20)28(29)31-30-25/h5-16H,4H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyCBOCKJWDOMJBIA-UHFFFAOYSA-N
XLogP6.49
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 56.49
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)-1-(1H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793197
3-[4-[(Z)-2-(2-fluoro-4-methoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66799658
(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-[4-[2-(4-chloro-2-fluorophenyl)-1-(3-fluoro-2H-indazol-5-yl)-3-methylbut-1-enyl]phenyl]prop-2-enoic acid
CID 154070851
(E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-methoxy-5-methylpyrimidin-4-yl)ethenyl]phenyl]prop-2-enoic acid
CID 118014918
3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793700
(E)-3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-(4-fluoro-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 123265027
3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793245
(E)-3-[4-[(E)-2-(2-chloro-4-methoxyphenyl)-1-[3-[(Z)-hydrazinylidenemethyl]phenyl]but-1-enyl]phenyl]prop-2-enoic acid
CID 88587559
3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methylsulfonylphenyl)ethenyl]phenyl]prop-2-enoic acid
CID 78168239
(E)-1-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]pent-1-en-3-one
CID 161309359
3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 66793385

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid (CID 154070852) is 3-[4-[1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid is CCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2n[nH]c(F)c2c1)c1ccc(OC)cc1C.
What is the InChIKey of 3-[4-[1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is CBOCKJWDOMJBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O3/c1-4-22(23-12-11-21(34-3)15-17(23)2)27(19-8-5-18(6-9-19)7-14-26(32)33)20-10-13-25-24(16-20)28(29)31-30-25/h5-16H,4H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 3-[4-[1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
3-[4-[1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 456.52 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 154070852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).