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

C18H20Cl2N2O3 — CID 68712793

IUPAC(2S)-2-[2,4-dichloro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]phenoxy]propanoic acid
SMILESC[C@H](Oc1cc(Cc2c3c(nn2C)CCCC3)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C18H20Cl2N2O3/c1-10(18(23)24)25-17-8-11(13(19)9-14(17)20)7-16-12-5-3-4-6-15(12)21-22(16)2/h8-10H,3-7H2,1-2H3,(H,23,24)/t10-/m0/s1
InChIKeySUYFEJLHZXDDFL-JTQLQIEISA-N
MW383.28 g/mol
LogP4.05
Rot. Bonds5

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

(2S)-2-[2,4-dichloro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]phenoxy]propanoic acid (PubChem CID 68712793) has the molecular formula C18H20Cl2N2O3 and a molecular weight of 383.28 g/mol. Its IUPAC name is (2S)-2-[2,4-dichloro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2,4-dichloro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]phenoxy]propanoic acid
PubChem CID68712793
Molecular FormulaC18H20Cl2N2O3
Molecular Weight383.28 g/mol
Exact Mass382.09
IUPAC Name(2S)-2-[2,4-dichloro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]phenoxy]propanoic acid
SMILESC[C@H](Oc1cc(Cc2c3c(nn2C)CCCC3)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C18H20Cl2N2O3/c1-10(18(23)24)25-17-8-11(13(19)9-14(17)20)7-16-12-5-3-4-6-15(12)21-22(16)2/h8-10H,3-7H2,1-2H3,(H,23,24)/t10-/m0/s1
InChIKeySUYFEJLHZXDDFL-JTQLQIEISA-N
XLogP4.05
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.28
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,4-dichloro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2,4-dichloro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]phenoxy]propanoic acid (CID 68712793) is (2S)-2-[2,4-dichloro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2,4-dichloro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2,4-dichloro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]phenoxy]propanoic acid is C[C@H](Oc1cc(Cc2c3c(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)methyl]phenoxy]propanoic acid?
The InChIKey is SUYFEJLHZXDDFL-JTQLQIEISA-N. The full InChI is InChI=1S/C18H20Cl2N2O3/c1-10(18(23)24)25-17-8-11(13(19)9-14(17)20)7-16-12-5-3-4-6-15(12)21-22(16)2/h8-10H,3-7H2,1-2H3,(H,23,24)/t10-/m0/s1.
What are the key properties of (2S)-2-[2,4-dichloro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]phenoxy]propanoic acid?
(2S)-2-[2,4-dichloro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]phenoxy]propanoic acid has a molecular weight of 383.28 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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)methyl]phenoxy]propanoic acid is sourced from PubChem (CID 68712793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).