methyl 5-[(4-chloro-2-iodoanilino)methyl]-2-methylfuran-3-carboxylate

C14H13ClINO3 — CID 107631953

IUPACmethyl 5-[(4-chloro-2-iodoanilino)methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNc2ccc(Cl)cc2I)oc1C
InChIInChI=1S/C14H13ClINO3/c1-8-11(14(18)19-2)6-10(20-8)7-17-13-4-3-9(15)5-12(13)16/h3-6,17H,7H2,1-2H3
InChIKeyGEZAZPULVOXEJZ-UHFFFAOYSA-N
MW405.62 g/mol
LogP4.24
Rot. Bonds4

About methyl 5-[(4-chloro-2-iodoanilino)methyl]-2-methylfuran-3-carboxylate

methyl 5-[(4-chloro-2-iodoanilino)methyl]-2-methylfuran-3-carboxylate (PubChem CID 107631953) has the molecular formula C14H13ClINO3 and a molecular weight of 405.62 g/mol. Its IUPAC name is methyl 5-[(4-chloro-2-iodoanilino)methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-chloro-2-iodoanilino)methyl]-2-methylfuran-3-carboxylate
PubChem CID107631953
Molecular FormulaC14H13ClINO3
Molecular Weight405.62 g/mol
Exact Mass404.96
IUPAC Namemethyl 5-[(4-chloro-2-iodoanilino)methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNc2ccc(Cl)cc2I)oc1C
InChIInChI=1S/C14H13ClINO3/c1-8-11(14(18)19-2)6-10(20-8)7-17-13-4-3-9(15)5-12(13)16/h3-6,17H,7H2,1-2H3
InChIKeyGEZAZPULVOXEJZ-UHFFFAOYSA-N
XLogP4.24
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.62
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(2-chloro-4-methylanilino)methyl]-2-methylfuran-3-carboxylate
CID 37477190
methyl 2-methyl-5-[(2-methylanilino)methyl]furan-3-carboxylate
CID 43222319
methyl 4-chloro-2-[(5-iodofuran-2-yl)methylamino]benzoate
CID 43780351
methyl 5-[(3-iodoanilino)methyl]-2-methylfuran-3-carboxylate
CID 43222423
methyl 5-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylate
CID 43219136
5-[(5-chloro-2-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103237912
methyl 5-[(2-chloro-6-methylanilino)methyl]-2-methylfuran-3-carboxylate
CID 66252438
methyl 5-[(2-ethoxyanilino)methyl]-2-methylfuran-3-carboxylate
CID 43222413
methyl 5-[(4-bromo-2,6-dichloroanilino)methyl]-2-methylfuran-3-carboxylate
CID 43773757
methyl 5-[(3,5-dimethylanilino)methyl]-2-methylfuran-3-carboxylate
CID 43222394
methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
CID 51116970
methyl 5-[(4-chlorobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
CID 2481052

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-chloro-2-iodoanilino)methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[(4-chloro-2-iodoanilino)methyl]-2-methylfuran-3-carboxylate (CID 107631953) is methyl 5-[(4-chloro-2-iodoanilino)methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[(4-chloro-2-iodoanilino)methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[(4-chloro-2-iodoanilino)methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CNc2ccc(Cl)cc2I)oc1C.
What is the InChIKey of methyl 5-[(4-chloro-2-iodoanilino)methyl]-2-methylfuran-3-carboxylate?
The InChIKey is GEZAZPULVOXEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClINO3/c1-8-11(14(18)19-2)6-10(20-8)7-17-13-4-3-9(15)5-12(13)16/h3-6,17H,7H2,1-2H3.
What are the key properties of methyl 5-[(4-chloro-2-iodoanilino)methyl]-2-methylfuran-3-carboxylate?
methyl 5-[(4-chloro-2-iodoanilino)methyl]-2-methylfuran-3-carboxylate has a molecular weight of 405.62 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-chloro-2-iodoanilino)methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 107631953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).