(2S)-2-[2,4-dichloro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)oxy]phenoxy]propanoic acid

C17H18Cl2N2O4 — CID 25001907

IUPAC(2S)-2-[2,4-dichloro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)oxy]phenoxy]propanoic acid
SMILESC[C@H](Oc1cc(Oc2c3c(nn2C)CCCC3)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C17H18Cl2N2O4/c1-9(17(22)23)24-14-8-15(12(19)7-11(14)18)25-16-10-5-3-4-6-13(10)20-21(16)2/h7-9H,3-6H2,1-2H3,(H,22,23)/t9-/m0/s1
InChIKeyGXCJXZSAWLXKHF-VIFPVBQESA-N
MW385.25 g/mol
LogP4.25
Rot. Bonds5

About (2S)-2-[2,4-dichloro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)oxy]phenoxy]propanoic acid

(2S)-2-[2,4-dichloro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)oxy]phenoxy]propanoic acid (PubChem CID 25001907) has the molecular formula C17H18Cl2N2O4 and a molecular weight of 385.25 g/mol. Its IUPAC name is (2S)-2-[2,4-dichloro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)oxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2,4-dichloro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)oxy]phenoxy]propanoic acid
PubChem CID25001907
Molecular FormulaC17H18Cl2N2O4
Molecular Weight385.25 g/mol
Exact Mass384.06
IUPAC Name(2S)-2-[2,4-dichloro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)oxy]phenoxy]propanoic acid
SMILESC[C@H](Oc1cc(Oc2c3c(nn2C)CCCC3)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C17H18Cl2N2O4/c1-9(17(22)23)24-14-8-15(12(19)7-11(14)18)25-16-10-5-3-4-6-13(10)20-21(16)2/h7-9H,3-6H2,1-2H3,(H,22,23)/t9-/m0/s1
InChIKeyGXCJXZSAWLXKHF-VIFPVBQESA-N
XLogP4.25
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[2,4-dichloro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)oxy]phenoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,4-dichloro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)oxy]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2,4-dichloro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)oxy]phenoxy]propanoic acid (CID 25001907) is (2S)-2-[2,4-dichloro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)oxy]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2,4-dichloro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)oxy]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2,4-dichloro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)oxy]phenoxy]propanoic acid is C[C@H](Oc1cc(Oc2c3c(nn2C)CCCC3)c(Cl)cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[2,4-dichloro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)oxy]phenoxy]propanoic acid?
The InChIKey is GXCJXZSAWLXKHF-VIFPVBQESA-N. The full InChI is InChI=1S/C17H18Cl2N2O4/c1-9(17(22)23)24-14-8-15(12(19)7-11(14)18)25-16-10-5-3-4-6-13(10)20-21(16)2/h7-9H,3-6H2,1-2H3,(H,22,23)/t9-/m0/s1.
What are the key properties of (2S)-2-[2,4-dichloro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)oxy]phenoxy]propanoic acid?
(2S)-2-[2,4-dichloro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)oxy]phenoxy]propanoic acid has a molecular weight of 385.25 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,4-dichloro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)oxy]phenoxy]propanoic acid is sourced from PubChem (CID 25001907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).