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

C31H24FN3O3 — CID 66800003

IUPAC3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-(4-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1F)c1ccc(Oc2ccccn2)cc1
InChIInChI=1S/C31H24FN3O3/c1-2-24(21-11-13-23(14-12-21)38-28-5-3-4-18-33-28)30(22-9-6-20(7-10-22)8-17-29(36)37)25-15-16-27-26(31(25)32)19-34-35-27/h3-19H,2H2,1H3,(H,34,35)(H,36,37)
InChIKeySCFGVAYQAXSALJ-UHFFFAOYSA-N
MW505.55 g/mol
LogP7.36
Rot. Bonds8

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

3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-(4-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66800003) has the molecular formula C31H24FN3O3 and a molecular weight of 505.55 g/mol. Its IUPAC name is 3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-(4-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-(4-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID66800003
Molecular FormulaC31H24FN3O3
Molecular Weight505.55 g/mol
Exact Mass505.18
IUPAC Name3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-(4-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1F)c1ccc(Oc2ccccn2)cc1
InChIInChI=1S/C31H24FN3O3/c1-2-24(21-11-13-23(14-12-21)38-28-5-3-4-18-33-28)30(22-9-6-20(7-10-22)8-17-29(36)37)25-15-16-27-26(31(25)32)19-34-35-27/h3-19H,2H2,1H3,(H,34,35)(H,36,37)
InChIKeySCFGVAYQAXSALJ-UHFFFAOYSA-N
XLogP7.36
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.55
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-(4-fluoro-1H-indazol-5-yl)-2-(4-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-(4-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66800003) is 3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-(4-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-(4-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-(4-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid is CCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1F)c1ccc(Oc2ccccn2)cc1.
What is the InChIKey of 3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-(4-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is SCFGVAYQAXSALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN3O3/c1-2-24(21-11-13-23(14-12-21)38-28-5-3-4-18-33-28)30(22-9-6-20(7-10-22)8-17-29(36)37)25-15-16-27-26(31(25)32)19-34-35-27/h3-19H,2H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-(4-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-(4-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 505.55 g/mol, XLogP of 7.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-(4-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66800003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).