dimethyl 6-iodo-4-(4-iodoanilino)-2-methyl-1,3-dihydroquinoline-2,4-dicarboxylate

C20H20I2N2O4 — CID 102114208

IUPACdimethyl 6-iodo-4-(4-iodoanilino)-2-methyl-1,3-dihydroquinoline-2,4-dicarboxylate
SMILESCOC(=O)C1(C)CC(Nc2ccc(I)cc2)(C(=O)OC)c2cc(I)ccc2N1
InChIInChI=1S/C20H20I2N2O4/c1-19(17(25)27-2)11-20(18(26)28-3,23-14-7-4-12(21)5-8-14)15-10-13(22)6-9-16(15)24-19/h4-10,23-24H,11H2,1-3H3
InChIKeyRNDZPYDJXVIDHR-UHFFFAOYSA-N
MW606.20 g/mol
LogP4.12
Rot. Bonds4

About dimethyl 6-iodo-4-(4-iodoanilino)-2-methyl-1,3-dihydroquinoline-2,4-dicarboxylate

dimethyl 6-iodo-4-(4-iodoanilino)-2-methyl-1,3-dihydroquinoline-2,4-dicarboxylate (PubChem CID 102114208) has the molecular formula C20H20I2N2O4 and a molecular weight of 606.20 g/mol. Its IUPAC name is dimethyl 6-iodo-4-(4-iodoanilino)-2-methyl-1,3-dihydroquinoline-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-iodo-4-(4-iodoanilino)-2-methyl-1,3-dihydroquinoline-2,4-dicarboxylate
PubChem CID102114208
Molecular FormulaC20H20I2N2O4
Molecular Weight606.20 g/mol
Exact Mass605.95
IUPAC Namedimethyl 6-iodo-4-(4-iodoanilino)-2-methyl-1,3-dihydroquinoline-2,4-dicarboxylate
SMILESCOC(=O)C1(C)CC(Nc2ccc(I)cc2)(C(=O)OC)c2cc(I)ccc2N1
InChIInChI=1S/C20H20I2N2O4/c1-19(17(25)27-2)11-20(18(26)28-3,23-14-7-4-12(21)5-8-14)15-10-13(22)6-9-16(15)24-19/h4-10,23-24H,11H2,1-3H3
InChIKeyRNDZPYDJXVIDHR-UHFFFAOYSA-N
XLogP4.12
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.20
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6-iodo-4-(4-iodoanilino)-2-methyl-1,3-dihydroquinoline-2,4-dicarboxylate?
The IUPAC name of dimethyl 6-iodo-4-(4-iodoanilino)-2-methyl-1,3-dihydroquinoline-2,4-dicarboxylate (CID 102114208) is dimethyl 6-iodo-4-(4-iodoanilino)-2-methyl-1,3-dihydroquinoline-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 6-iodo-4-(4-iodoanilino)-2-methyl-1,3-dihydroquinoline-2,4-dicarboxylate?
The canonical SMILES for dimethyl 6-iodo-4-(4-iodoanilino)-2-methyl-1,3-dihydroquinoline-2,4-dicarboxylate is COC(=O)C1(C)CC(Nc2ccc(I)cc2)(C(=O)OC)c2cc(I)ccc2N1.
What is the InChIKey of dimethyl 6-iodo-4-(4-iodoanilino)-2-methyl-1,3-dihydroquinoline-2,4-dicarboxylate?
The InChIKey is RNDZPYDJXVIDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20I2N2O4/c1-19(17(25)27-2)11-20(18(26)28-3,23-14-7-4-12(21)5-8-14)15-10-13(22)6-9-16(15)24-19/h4-10,23-24H,11H2,1-3H3.
What are the key properties of dimethyl 6-iodo-4-(4-iodoanilino)-2-methyl-1,3-dihydroquinoline-2,4-dicarboxylate?
dimethyl 6-iodo-4-(4-iodoanilino)-2-methyl-1,3-dihydroquinoline-2,4-dicarboxylate has a molecular weight of 606.20 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-iodo-4-(4-iodoanilino)-2-methyl-1,3-dihydroquinoline-2,4-dicarboxylate is sourced from PubChem (CID 102114208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).