2-[2,3-dichloro-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid

C19H20Cl2NO7P — CID 67700829

IUPAC2-[2,3-dichloro-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid
SMILESCCOC(=O)c1noc(C2CC2)c1C(=O)c1ccc(Cl)c(Cl)c1C(C)(C)P(=O)(O)O
InChIInChI=1S/C19H20Cl2NO7P/c1-4-28-18(24)15-12(17(29-22-15)9-5-6-9)16(23)10-7-8-11(20)14(21)13(10)19(2,3)30(25,26)27/h7-9H,4-6H2,1-3H3,(H2,25,26,27)
InChIKeyBNJWAEAKZXZASP-UHFFFAOYSA-N
MW476.25 g/mol
LogP4.68
Rot. Bonds7

About 2-[2,3-dichloro-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid

2-[2,3-dichloro-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid (PubChem CID 67700829) has the molecular formula C19H20Cl2NO7P and a molecular weight of 476.25 g/mol. Its IUPAC name is 2-[2,3-dichloro-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid.

Molecular Properties

Compound Name2-[2,3-dichloro-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid
PubChem CID67700829
Molecular FormulaC19H20Cl2NO7P
Molecular Weight476.25 g/mol
Exact Mass475.04
IUPAC Name2-[2,3-dichloro-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid
SMILESCCOC(=O)c1noc(C2CC2)c1C(=O)c1ccc(Cl)c(Cl)c1C(C)(C)P(=O)(O)O
InChIInChI=1S/C19H20Cl2NO7P/c1-4-28-18(24)15-12(17(29-22-15)9-5-6-9)16(23)10-7-8-11(20)14(21)13(10)19(2,3)30(25,26)27/h7-9H,4-6H2,1-3H3,(H2,25,26,27)
InChIKeyBNJWAEAKZXZASP-UHFFFAOYSA-N
XLogP4.68
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.25
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dichloro-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid?
The IUPAC name of 2-[2,3-dichloro-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid (CID 67700829) is 2-[2,3-dichloro-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid.
What is the SMILES notation for 2-[2,3-dichloro-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid?
The canonical SMILES for 2-[2,3-dichloro-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid is CCOC(=O)c1noc(C2CC2)c1C(=O)c1ccc(Cl)c(Cl)c1C(C)(C)P(=O)(O)O.
What is the InChIKey of 2-[2,3-dichloro-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid?
The InChIKey is BNJWAEAKZXZASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2NO7P/c1-4-28-18(24)15-12(17(29-22-15)9-5-6-9)16(23)10-7-8-11(20)14(21)13(10)19(2,3)30(25,26)27/h7-9H,4-6H2,1-3H3,(H2,25,26,27).
What are the key properties of 2-[2,3-dichloro-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid?
2-[2,3-dichloro-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid has a molecular weight of 476.25 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dichloro-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid is sourced from PubChem (CID 67700829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).