(2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-formyl-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid

C15H12Cl2F2N2O5 — CID 87545747

IUPAC(2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-formyl-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid
SMILESC[C@H](Oc1cc(Oc2c(C=O)c(C(F)F)nn2C)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C15H12Cl2F2N2O5/c1-6(15(23)24)25-10-4-11(9(17)3-8(10)16)26-14-7(5-22)12(13(18)19)20-21(14)2/h3-6,13H,1-2H3,(H,23,24)/t6-/m0/s1
InChIKeyFGSUZOVGKOYYRF-LURJTMIESA-N
MW409.17 g/mol
LogP4.12
Rot. Bonds7

About (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-formyl-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid

(2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-formyl-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid (PubChem CID 87545747) has the molecular formula C15H12Cl2F2N2O5 and a molecular weight of 409.17 g/mol. Its IUPAC name is (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-formyl-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-formyl-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid
PubChem CID87545747
Molecular FormulaC15H12Cl2F2N2O5
Molecular Weight409.17 g/mol
Exact Mass408.01
IUPAC Name(2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-formyl-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid
SMILESC[C@H](Oc1cc(Oc2c(C=O)c(C(F)F)nn2C)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C15H12Cl2F2N2O5/c1-6(15(23)24)25-10-4-11(9(17)3-8(10)16)26-14-7(5-22)12(13(18)19)20-21(14)2/h3-6,13H,1-2H3,(H,23,24)/t6-/m0/s1
InChIKeyFGSUZOVGKOYYRF-LURJTMIESA-N
XLogP4.12
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.17
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-formyl-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-formyl-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid (CID 87545747) is (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-formyl-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-formyl-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-formyl-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid is C[C@H](Oc1cc(Oc2c(C=O)c(C(F)F)nn2C)c(Cl)cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-formyl-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid?
The InChIKey is FGSUZOVGKOYYRF-LURJTMIESA-N. The full InChI is InChI=1S/C15H12Cl2F2N2O5/c1-6(15(23)24)25-10-4-11(9(17)3-8(10)16)26-14-7(5-22)12(13(18)19)20-21(14)2/h3-6,13H,1-2H3,(H,23,24)/t6-/m0/s1.
What are the key properties of (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-formyl-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid?
(2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-formyl-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid has a molecular weight of 409.17 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-formyl-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid is sourced from PubChem (CID 87545747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).