methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-formylbenzoate

C15H9F3INO3 — CID 156808966

IUPACmethyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-formylbenzoate
SMILESCOC(=O)c1cc(C=O)c(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C15H9F3INO3/c1-23-15(22)9-4-7(6-21)12(17)13(18)14(9)20-11-3-2-8(19)5-10(11)16/h2-6,20H,1H3
InChIKeyZLZGRBCCANMBTP-UHFFFAOYSA-N
MW435.14 g/mol
LogP4.05
Rot. Bonds4

About methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-formylbenzoate

methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-formylbenzoate (PubChem CID 156808966) has the molecular formula C15H9F3INO3 and a molecular weight of 435.14 g/mol. Its IUPAC name is methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-formylbenzoate.

Molecular Properties

Compound Namemethyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-formylbenzoate
PubChem CID156808966
Molecular FormulaC15H9F3INO3
Molecular Weight435.14 g/mol
Exact Mass434.96
IUPAC Namemethyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-formylbenzoate
SMILESCOC(=O)c1cc(C=O)c(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C15H9F3INO3/c1-23-15(22)9-4-7(6-21)12(17)13(18)14(9)20-11-3-2-8(19)5-10(11)16/h2-6,20H,1H3
InChIKeyZLZGRBCCANMBTP-UHFFFAOYSA-N
XLogP4.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.14
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 3,4,5-trifluoro-2-(2-fluoro-4-iodoanilino)benzoate
CID 23398481
CID 87834199
CID 87834199
methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[(2-hydroxyacetyl)-methoxyamino]methyl]benzoate
CID 156808726
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-hydroxy-5-(2-hydroxyethoxyiminomethyl)benzamide
CID 85418493
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-methylbenzamide
CID 122438576
methyl 3-fluoro-2-(4-iodo-2-methylanilino)-4-methyl-5-nitrobenzoate
CID 89374397
5-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-methoxybenzamide
CID 176716521
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methoxyiminoethoxyiminomethyl]benzamide
CID 172962885
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[2-(2-hydroxyethoxy)ethoxy]-5-(2-hydroxyethoxyiminomethyl)benzamide
CID 72822890
methyl 2-fluoro-5-iodobenzoate
CID 24820379
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethoxy)ethyliminomethyl]benzamide
CID 11273055
(2,2,2-trifluoroacetyl) 5-(aminomethyl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzenecarboperoxoate
CID 141148932

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-formylbenzoate?
The IUPAC name of methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-formylbenzoate (CID 156808966) is methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-formylbenzoate.
What is the SMILES notation for methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-formylbenzoate?
The canonical SMILES for methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-formylbenzoate is COC(=O)c1cc(C=O)c(F)c(F)c1Nc1ccc(I)cc1F.
What is the InChIKey of methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-formylbenzoate?
The InChIKey is ZLZGRBCCANMBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3INO3/c1-23-15(22)9-4-7(6-21)12(17)13(18)14(9)20-11-3-2-8(19)5-10(11)16/h2-6,20H,1H3.
What are the key properties of methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-formylbenzoate?
methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-formylbenzoate has a molecular weight of 435.14 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-formylbenzoate is sourced from PubChem (CID 156808966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).