4-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-phenylmethoxypropyl]benzoic acid

C31H25FN2O4 — CID 59252860

IUPAC4-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-phenylmethoxypropyl]benzoic acid
SMILESCC(C(=O)OCc1ccccc1)C(c1ccc(C(=O)O)cc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C31H25FN2O4/c1-20(31(37)38-19-21-5-3-2-4-6-21)29(22-7-9-23(10-8-22)30(35)36)24-11-16-28-25(17-24)18-33-34(28)27-14-12-26(32)13-15-27/h2-18,20,29H,19H2,1H3,(H,35,36)
InChIKeyUWFMDIWASHGARB-UHFFFAOYSA-N
MW508.55 g/mol
LogP6.37
Rot. Bonds8

About 4-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-phenylmethoxypropyl]benzoic acid

4-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-phenylmethoxypropyl]benzoic acid (PubChem CID 59252860) has the molecular formula C31H25FN2O4 and a molecular weight of 508.55 g/mol. Its IUPAC name is 4-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-phenylmethoxypropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-phenylmethoxypropyl]benzoic acid
PubChem CID59252860
Molecular FormulaC31H25FN2O4
Molecular Weight508.55 g/mol
Exact Mass508.18
IUPAC Name4-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-phenylmethoxypropyl]benzoic acid
SMILESCC(C(=O)OCc1ccccc1)C(c1ccc(C(=O)O)cc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C31H25FN2O4/c1-20(31(37)38-19-21-5-3-2-4-6-21)29(22-7-9-23(10-8-22)30(35)36)24-11-16-28-25(17-24)18-33-34(28)27-14-12-26(32)13-15-27/h2-18,20,29H,19H2,1H3,(H,35,36)
InChIKeyUWFMDIWASHGARB-UHFFFAOYSA-N
XLogP6.37
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-phenylmethoxypropyl]benzoic acid?
The IUPAC name of 4-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-phenylmethoxypropyl]benzoic acid (CID 59252860) is 4-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-phenylmethoxypropyl]benzoic acid.
What is the SMILES notation for 4-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-phenylmethoxypropyl]benzoic acid?
The canonical SMILES for 4-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-phenylmethoxypropyl]benzoic acid is CC(C(=O)OCc1ccccc1)C(c1ccc(C(=O)O)cc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of 4-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-phenylmethoxypropyl]benzoic acid?
The InChIKey is UWFMDIWASHGARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN2O4/c1-20(31(37)38-19-21-5-3-2-4-6-21)29(22-7-9-23(10-8-22)30(35)36)24-11-16-28-25(17-24)18-33-34(28)27-14-12-26(32)13-15-27/h2-18,20,29H,19H2,1H3,(H,35,36).
What are the key properties of 4-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-phenylmethoxypropyl]benzoic acid?
4-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-phenylmethoxypropyl]benzoic acid has a molecular weight of 508.55 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-phenylmethoxypropyl]benzoic acid is sourced from PubChem (CID 59252860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).