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

C16H14Cl2F2N2O5 — CID 90736964

IUPACmethyl (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-formyl-1-methylpyrazol-5-yl]oxyphenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1cc(Oc2c(C=O)c(C(F)F)nn2C)c(Cl)cc1Cl
InChIInChI=1S/C16H14Cl2F2N2O5/c1-7(16(24)25-3)26-11-5-12(10(18)4-9(11)17)27-15-8(6-23)13(14(19)20)21-22(15)2/h4-7,14H,1-3H3/t7-/m0/s1
InChIKeyHKVUKNNUIXUVCM-ZETCQYMHSA-N
MW423.20 g/mol
LogP4.21
Rot. Bonds7

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

methyl (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-formyl-1-methylpyrazol-5-yl]oxyphenoxy]propanoate (PubChem CID 90736964) has the molecular formula C16H14Cl2F2N2O5 and a molecular weight of 423.20 g/mol. Its IUPAC name is methyl (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-formyl-1-methylpyrazol-5-yl]oxyphenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-formyl-1-methylpyrazol-5-yl]oxyphenoxy]propanoate
PubChem CID90736964
Molecular FormulaC16H14Cl2F2N2O5
Molecular Weight423.20 g/mol
Exact Mass422.02
IUPAC Namemethyl (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-formyl-1-methylpyrazol-5-yl]oxyphenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1cc(Oc2c(C=O)c(C(F)F)nn2C)c(Cl)cc1Cl
InChIInChI=1S/C16H14Cl2F2N2O5/c1-7(16(24)25-3)26-11-5-12(10(18)4-9(11)17)27-15-8(6-23)13(14(19)20)21-22(15)2/h4-7,14H,1-3H3/t7-/m0/s1
InChIKeyHKVUKNNUIXUVCM-ZETCQYMHSA-N
XLogP4.21
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.20
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-formyl-1-methylpyrazol-5-yl]oxyphenoxy]propanoate?
The IUPAC name of methyl (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-formyl-1-methylpyrazol-5-yl]oxyphenoxy]propanoate (CID 90736964) is methyl (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-formyl-1-methylpyrazol-5-yl]oxyphenoxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-formyl-1-methylpyrazol-5-yl]oxyphenoxy]propanoate?
The canonical SMILES for methyl (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-formyl-1-methylpyrazol-5-yl]oxyphenoxy]propanoate is COC(=O)[C@H](C)Oc1cc(Oc2c(C=O)c(C(F)F)nn2C)c(Cl)cc1Cl.
What is the InChIKey of methyl (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-formyl-1-methylpyrazol-5-yl]oxyphenoxy]propanoate?
The InChIKey is HKVUKNNUIXUVCM-ZETCQYMHSA-N. The full InChI is InChI=1S/C16H14Cl2F2N2O5/c1-7(16(24)25-3)26-11-5-12(10(18)4-9(11)17)27-15-8(6-23)13(14(19)20)21-22(15)2/h4-7,14H,1-3H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-formyl-1-methylpyrazol-5-yl]oxyphenoxy]propanoate?
methyl (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-formyl-1-methylpyrazol-5-yl]oxyphenoxy]propanoate has a molecular weight of 423.20 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-formyl-1-methylpyrazol-5-yl]oxyphenoxy]propanoate is sourced from PubChem (CID 90736964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).