3-[5-[[4-(4-chloro-2-methoxyphenyl)phenyl]methoxy]indazol-1-yl]propanoic acid

C24H21ClN2O4 — CID 134807032

IUPAC3-[5-[[4-(4-chloro-2-methoxyphenyl)phenyl]methoxy]indazol-1-yl]propanoic acid
SMILESCOc1cc(Cl)ccc1-c1ccc(COc2ccc3c(cnn3CCC(=O)O)c2)cc1
InChIInChI=1S/C24H21ClN2O4/c1-30-23-13-19(25)6-8-21(23)17-4-2-16(3-5-17)15-31-20-7-9-22-18(12-20)14-26-27(22)11-10-24(28)29/h2-9,12-14H,10-11,15H2,1H3,(H,28,29)
InChIKeyQOOJQHJFLAPTLE-UHFFFAOYSA-N
MW436.90 g/mol
LogP5.42
Rot. Bonds8

About 3-[5-[[4-(4-chloro-2-methoxyphenyl)phenyl]methoxy]indazol-1-yl]propanoic acid

3-[5-[[4-(4-chloro-2-methoxyphenyl)phenyl]methoxy]indazol-1-yl]propanoic acid (PubChem CID 134807032) has the molecular formula C24H21ClN2O4 and a molecular weight of 436.90 g/mol. Its IUPAC name is 3-[5-[[4-(4-chloro-2-methoxyphenyl)phenyl]methoxy]indazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[4-(4-chloro-2-methoxyphenyl)phenyl]methoxy]indazol-1-yl]propanoic acid
PubChem CID134807032
Molecular FormulaC24H21ClN2O4
Molecular Weight436.90 g/mol
Exact Mass436.12
IUPAC Name3-[5-[[4-(4-chloro-2-methoxyphenyl)phenyl]methoxy]indazol-1-yl]propanoic acid
SMILESCOc1cc(Cl)ccc1-c1ccc(COc2ccc3c(cnn3CCC(=O)O)c2)cc1
InChIInChI=1S/C24H21ClN2O4/c1-30-23-13-19(25)6-8-21(23)17-4-2-16(3-5-17)15-31-20-7-9-22-18(12-20)14-26-27(22)11-10-24(28)29/h2-9,12-14H,10-11,15H2,1H3,(H,28,29)
InChIKeyQOOJQHJFLAPTLE-UHFFFAOYSA-N
XLogP5.42
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.90
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(4-chloro-2-methoxyphenyl)phenyl]methoxy]indazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[[4-(4-chloro-2-methoxyphenyl)phenyl]methoxy]indazol-1-yl]propanoic acid (CID 134807032) is 3-[5-[[4-(4-chloro-2-methoxyphenyl)phenyl]methoxy]indazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[[4-(4-chloro-2-methoxyphenyl)phenyl]methoxy]indazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[[4-(4-chloro-2-methoxyphenyl)phenyl]methoxy]indazol-1-yl]propanoic acid is COc1cc(Cl)ccc1-c1ccc(COc2ccc3c(cnn3CCC(=O)O)c2)cc1.
What is the InChIKey of 3-[5-[[4-(4-chloro-2-methoxyphenyl)phenyl]methoxy]indazol-1-yl]propanoic acid?
The InChIKey is QOOJQHJFLAPTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O4/c1-30-23-13-19(25)6-8-21(23)17-4-2-16(3-5-17)15-31-20-7-9-22-18(12-20)14-26-27(22)11-10-24(28)29/h2-9,12-14H,10-11,15H2,1H3,(H,28,29).
What are the key properties of 3-[5-[[4-(4-chloro-2-methoxyphenyl)phenyl]methoxy]indazol-1-yl]propanoic acid?
3-[5-[[4-(4-chloro-2-methoxyphenyl)phenyl]methoxy]indazol-1-yl]propanoic acid has a molecular weight of 436.90 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-(4-chloro-2-methoxyphenyl)phenyl]methoxy]indazol-1-yl]propanoic acid is sourced from PubChem (CID 134807032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).