(2S)-2-[2-chloro-4-[(E)-methoxyiminomethyl]-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid

C17H20ClN3O5 — CID 87545655

IUPAC(2S)-2-[2-chloro-4-[(E)-methoxyiminomethyl]-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
SMILESCO/N=C/c1cc(Cl)c(O[C@@H](C)C(=O)O)cc1Oc1c(C)c(C)nn1C
InChIInChI=1S/C17H20ClN3O5/c1-9-10(2)20-21(4)16(9)26-14-7-15(25-11(3)17(22)23)13(18)6-12(14)8-19-24-5/h6-8,11H,1-5H3,(H,22,23)/b19-8+/t11-/m0/s1
InChIKeyINYJIWKBTYSRRF-NPLBWUPPSA-N
MW381.82 g/mol
LogP3.31
Rot. Bonds7

About (2S)-2-[2-chloro-4-[(E)-methoxyiminomethyl]-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid

(2S)-2-[2-chloro-4-[(E)-methoxyiminomethyl]-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid (PubChem CID 87545655) has the molecular formula C17H20ClN3O5 and a molecular weight of 381.82 g/mol. Its IUPAC name is (2S)-2-[2-chloro-4-[(E)-methoxyiminomethyl]-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-chloro-4-[(E)-methoxyiminomethyl]-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
PubChem CID87545655
Molecular FormulaC17H20ClN3O5
Molecular Weight381.82 g/mol
Exact Mass381.11
IUPAC Name(2S)-2-[2-chloro-4-[(E)-methoxyiminomethyl]-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
SMILESCO/N=C/c1cc(Cl)c(O[C@@H](C)C(=O)O)cc1Oc1c(C)c(C)nn1C
InChIInChI=1S/C17H20ClN3O5/c1-9-10(2)20-21(4)16(9)26-14-7-15(25-11(3)17(22)23)13(18)6-12(14)8-19-24-5/h6-8,11H,1-5H3,(H,22,23)/b19-8+/t11-/m0/s1
InChIKeyINYJIWKBTYSRRF-NPLBWUPPSA-N
XLogP3.31
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-chloro-4-[(E)-methoxyiminomethyl]-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-chloro-4-[(E)-methoxyiminomethyl]-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid (CID 87545655) is (2S)-2-[2-chloro-4-[(E)-methoxyiminomethyl]-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-chloro-4-[(E)-methoxyiminomethyl]-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-chloro-4-[(E)-methoxyiminomethyl]-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid is CO/N=C/c1cc(Cl)c(O[C@@H](C)C(=O)O)cc1Oc1c(C)c(C)nn1C.
What is the InChIKey of (2S)-2-[2-chloro-4-[(E)-methoxyiminomethyl]-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid?
The InChIKey is INYJIWKBTYSRRF-NPLBWUPPSA-N. The full InChI is InChI=1S/C17H20ClN3O5/c1-9-10(2)20-21(4)16(9)26-14-7-15(25-11(3)17(22)23)13(18)6-12(14)8-19-24-5/h6-8,11H,1-5H3,(H,22,23)/b19-8+/t11-/m0/s1.
What are the key properties of (2S)-2-[2-chloro-4-[(E)-methoxyiminomethyl]-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid?
(2S)-2-[2-chloro-4-[(E)-methoxyiminomethyl]-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid has a molecular weight of 381.82 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-chloro-4-[(E)-methoxyiminomethyl]-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid is sourced from PubChem (CID 87545655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).