2-methylpropyl 2-[(2,3-difluoro-4-iodophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxylate

C19H23F2IN2O4 — CID 90433580

IUPAC2-methylpropyl 2-[(2,3-difluoro-4-iodophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxylate
SMILESCC(C)COC(=O)C1=C(O)C(C)(C)N(C)N(Cc2ccc(I)c(F)c2F)C1=O
InChIInChI=1S/C19H23F2IN2O4/c1-10(2)9-28-18(27)13-16(25)19(3,4)23(5)24(17(13)26)8-11-6-7-12(22)15(21)14(11)20/h6-7,10,25H,8-9H2,1-5H3
InChIKeyZCEHKZBVAMINQC-UHFFFAOYSA-N
MW508.30 g/mol
LogP3.55
Rot. Bonds5

About 2-methylpropyl 2-[(2,3-difluoro-4-iodophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxylate

2-methylpropyl 2-[(2,3-difluoro-4-iodophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxylate (PubChem CID 90433580) has the molecular formula C19H23F2IN2O4 and a molecular weight of 508.30 g/mol. Its IUPAC name is 2-methylpropyl 2-[(2,3-difluoro-4-iodophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-[(2,3-difluoro-4-iodophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxylate
PubChem CID90433580
Molecular FormulaC19H23F2IN2O4
Molecular Weight508.30 g/mol
Exact Mass508.07
IUPAC Name2-methylpropyl 2-[(2,3-difluoro-4-iodophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxylate
SMILESCC(C)COC(=O)C1=C(O)C(C)(C)N(C)N(Cc2ccc(I)c(F)c2F)C1=O
InChIInChI=1S/C19H23F2IN2O4/c1-10(2)9-28-18(27)13-16(25)19(3,4)23(5)24(17(13)26)8-11-6-7-12(22)15(21)14(11)20/h6-7,10,25H,8-9H2,1-5H3
InChIKeyZCEHKZBVAMINQC-UHFFFAOYSA-N
XLogP3.55
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.30
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[(2,3-difluoro-4-iodophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxylate?
The IUPAC name of 2-methylpropyl 2-[(2,3-difluoro-4-iodophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxylate (CID 90433580) is 2-methylpropyl 2-[(2,3-difluoro-4-iodophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-[(2,3-difluoro-4-iodophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxylate?
The canonical SMILES for 2-methylpropyl 2-[(2,3-difluoro-4-iodophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxylate is CC(C)COC(=O)C1=C(O)C(C)(C)N(C)N(Cc2ccc(I)c(F)c2F)C1=O.
What is the InChIKey of 2-methylpropyl 2-[(2,3-difluoro-4-iodophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxylate?
The InChIKey is ZCEHKZBVAMINQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2IN2O4/c1-10(2)9-28-18(27)13-16(25)19(3,4)23(5)24(17(13)26)8-11-6-7-12(22)15(21)14(11)20/h6-7,10,25H,8-9H2,1-5H3.
What are the key properties of 2-methylpropyl 2-[(2,3-difluoro-4-iodophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxylate?
2-methylpropyl 2-[(2,3-difluoro-4-iodophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxylate has a molecular weight of 508.30 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[(2,3-difluoro-4-iodophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxylate is sourced from PubChem (CID 90433580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).