methyl 3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate

C25H23FN2O3 — CID 22558749

IUPACmethyl 3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCc2ccc(F)cc2)c(-c2ccc3c(cnn3C)c2)c1
InChIInChI=1S/C25H23FN2O3/c1-28-23-10-7-19(14-20(23)15-27-28)22-13-17(6-12-25(29)30-2)5-11-24(22)31-16-18-3-8-21(26)9-4-18/h3-5,7-11,13-15H,6,12,16H2,1-2H3
InChIKeyIYQVDWLJRFXWCU-UHFFFAOYSA-N
MW418.47 g/mol
LogP5.06
Rot. Bonds7

About methyl 3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate

methyl 3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate (PubChem CID 22558749) has the molecular formula C25H23FN2O3 and a molecular weight of 418.47 g/mol. Its IUPAC name is methyl 3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate
PubChem CID22558749
Molecular FormulaC25H23FN2O3
Molecular Weight418.47 g/mol
Exact Mass418.17
IUPAC Namemethyl 3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCc2ccc(F)cc2)c(-c2ccc3c(cnn3C)c2)c1
InChIInChI=1S/C25H23FN2O3/c1-28-23-10-7-19(14-20(23)15-27-28)22-13-17(6-12-25(29)30-2)5-11-24(22)31-16-18-3-8-21(26)9-4-18/h3-5,7-11,13-15H,6,12,16H2,1-2H3
InChIKeyIYQVDWLJRFXWCU-UHFFFAOYSA-N
XLogP5.06
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate?
The IUPAC name of methyl 3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate (CID 22558749) is methyl 3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate is COC(=O)CCc1ccc(OCc2ccc(F)cc2)c(-c2ccc3c(cnn3C)c2)c1.
What is the InChIKey of methyl 3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate?
The InChIKey is IYQVDWLJRFXWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O3/c1-28-23-10-7-19(14-20(23)15-27-28)22-13-17(6-12-25(29)30-2)5-11-24(22)31-16-18-3-8-21(26)9-4-18/h3-5,7-11,13-15H,6,12,16H2,1-2H3.
What are the key properties of methyl 3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate?
methyl 3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate has a molecular weight of 418.47 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate is sourced from PubChem (CID 22558749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).