6-[(2,4-dimethoxyphenyl)-(2-iodopyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol

C20H22INO5 — CID 135368615

IUPAC6-[(2,4-dimethoxyphenyl)-(2-iodopyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol
SMILESCOc1ccc(C(c2cc3c(cc2O)OCO3)N2CCCC2I)c(OC)c1
InChIInChI=1S/C20H22INO5/c1-24-12-5-6-13(16(8-12)25-2)20(22-7-3-4-19(22)21)14-9-17-18(10-15(14)23)27-11-26-17/h5-6,8-10,19-20,23H,3-4,7,11H2,1-2H3
InChIKeyNIHSPSAEFIUEBV-UHFFFAOYSA-N
MW483.30 g/mol
LogP4.08
Rot. Bonds5

About 6-[(2,4-dimethoxyphenyl)-(2-iodopyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol

6-[(2,4-dimethoxyphenyl)-(2-iodopyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol (PubChem CID 135368615) has the molecular formula C20H22INO5 and a molecular weight of 483.30 g/mol. Its IUPAC name is 6-[(2,4-dimethoxyphenyl)-(2-iodopyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(2,4-dimethoxyphenyl)-(2-iodopyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol
PubChem CID135368615
Molecular FormulaC20H22INO5
Molecular Weight483.30 g/mol
Exact Mass483.05
IUPAC Name6-[(2,4-dimethoxyphenyl)-(2-iodopyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol
SMILESCOc1ccc(C(c2cc3c(cc2O)OCO3)N2CCCC2I)c(OC)c1
InChIInChI=1S/C20H22INO5/c1-24-12-5-6-13(16(8-12)25-2)20(22-7-3-4-19(22)21)14-9-17-18(10-15(14)23)27-11-26-17/h5-6,8-10,19-20,23H,3-4,7,11H2,1-2H3
InChIKeyNIHSPSAEFIUEBV-UHFFFAOYSA-N
XLogP4.08
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.30
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-dimethoxyphenyl)-(2-iodopyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(2,4-dimethoxyphenyl)-(2-iodopyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol (CID 135368615) is 6-[(2,4-dimethoxyphenyl)-(2-iodopyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(2,4-dimethoxyphenyl)-(2-iodopyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(2,4-dimethoxyphenyl)-(2-iodopyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol is COc1ccc(C(c2cc3c(cc2O)OCO3)N2CCCC2I)c(OC)c1.
What is the InChIKey of 6-[(2,4-dimethoxyphenyl)-(2-iodopyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol?
The InChIKey is NIHSPSAEFIUEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22INO5/c1-24-12-5-6-13(16(8-12)25-2)20(22-7-3-4-19(22)21)14-9-17-18(10-15(14)23)27-11-26-17/h5-6,8-10,19-20,23H,3-4,7,11H2,1-2H3.
What are the key properties of 6-[(2,4-dimethoxyphenyl)-(2-iodopyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol?
6-[(2,4-dimethoxyphenyl)-(2-iodopyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol has a molecular weight of 483.30 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-dimethoxyphenyl)-(2-iodopyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 135368615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).