methyl 3-(4-chloro-2-methoxyphenoxy)-6-iodo-5-methylpyridazine-4-carboxylate

C14H12ClIN2O4 — CID 167198513

IUPACmethyl 3-(4-chloro-2-methoxyphenoxy)-6-iodo-5-methylpyridazine-4-carboxylate
SMILESCOC(=O)c1c(Oc2ccc(Cl)cc2OC)nnc(I)c1C
InChIInChI=1S/C14H12ClIN2O4/c1-7-11(14(19)21-3)13(18-17-12(7)16)22-9-5-4-8(15)6-10(9)20-2/h4-6H,1-3H3
InChIKeyRIZLGQOEUKEMEW-UHFFFAOYSA-N
MW434.62 g/mol
LogP3.63
Rot. Bonds4

About methyl 3-(4-chloro-2-methoxyphenoxy)-6-iodo-5-methylpyridazine-4-carboxylate

methyl 3-(4-chloro-2-methoxyphenoxy)-6-iodo-5-methylpyridazine-4-carboxylate (PubChem CID 167198513) has the molecular formula C14H12ClIN2O4 and a molecular weight of 434.62 g/mol. Its IUPAC name is methyl 3-(4-chloro-2-methoxyphenoxy)-6-iodo-5-methylpyridazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-2-methoxyphenoxy)-6-iodo-5-methylpyridazine-4-carboxylate
PubChem CID167198513
Molecular FormulaC14H12ClIN2O4
Molecular Weight434.62 g/mol
Exact Mass433.95
IUPAC Namemethyl 3-(4-chloro-2-methoxyphenoxy)-6-iodo-5-methylpyridazine-4-carboxylate
SMILESCOC(=O)c1c(Oc2ccc(Cl)cc2OC)nnc(I)c1C
InChIInChI=1S/C14H12ClIN2O4/c1-7-11(14(19)21-3)13(18-17-12(7)16)22-9-5-4-8(15)6-10(9)20-2/h4-6H,1-3H3
InChIKeyRIZLGQOEUKEMEW-UHFFFAOYSA-N
XLogP3.63
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.62
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(4-chloro-2-methoxyphenoxy)benzamide
CID 86084993
2-(4-chloro-2-methoxyphenoxy)pyridine-3-carboxylic acid
CID 67533760
methyl 3,6-dimethoxy-2-methylbenzoate
CID 10536412
(5-chloro-2-methoxyphenyl) methyl carbonate
CID 170342081
(4-chloro-2-methoxyphenyl) carbamate
CID 130017787
(4-chloro-2-methoxyphenyl) acetate
CID 45073631
methyl 3-(2,4-dimethylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate
CID 167198085
methyl 4-amino-2-(4-chloro-2-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 106820046
N'-(4-chloro-2-iodobenzoyl)-3,4-dimethoxybenzohydrazide
CID 39714334
2-(4-chloro-2-methoxyphenoxy)-6-methyl-4-(pentan-3-ylamino)pyridine-3-carboxylic acid
CID 141037315
3-(5-chloro-2-methoxyphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198145
methyl 4-chloro-2,6-diiodobenzoate
CID 130775245

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-2-methoxyphenoxy)-6-iodo-5-methylpyridazine-4-carboxylate?
The IUPAC name of methyl 3-(4-chloro-2-methoxyphenoxy)-6-iodo-5-methylpyridazine-4-carboxylate (CID 167198513) is methyl 3-(4-chloro-2-methoxyphenoxy)-6-iodo-5-methylpyridazine-4-carboxylate.
What is the SMILES notation for methyl 3-(4-chloro-2-methoxyphenoxy)-6-iodo-5-methylpyridazine-4-carboxylate?
The canonical SMILES for methyl 3-(4-chloro-2-methoxyphenoxy)-6-iodo-5-methylpyridazine-4-carboxylate is COC(=O)c1c(Oc2ccc(Cl)cc2OC)nnc(I)c1C.
What is the InChIKey of methyl 3-(4-chloro-2-methoxyphenoxy)-6-iodo-5-methylpyridazine-4-carboxylate?
The InChIKey is RIZLGQOEUKEMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClIN2O4/c1-7-11(14(19)21-3)13(18-17-12(7)16)22-9-5-4-8(15)6-10(9)20-2/h4-6H,1-3H3.
What are the key properties of methyl 3-(4-chloro-2-methoxyphenoxy)-6-iodo-5-methylpyridazine-4-carboxylate?
methyl 3-(4-chloro-2-methoxyphenoxy)-6-iodo-5-methylpyridazine-4-carboxylate has a molecular weight of 434.62 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-2-methoxyphenoxy)-6-iodo-5-methylpyridazine-4-carboxylate is sourced from PubChem (CID 167198513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).