(4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate

C19H20INO6 — CID 155681546

IUPAC(4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate
SMILESCOc1ccc(COC(=O)NCCc2cc3c(c(OC)c2I)OCO3)cc1
InChIInChI=1S/C19H20INO6/c1-23-14-5-3-12(4-6-14)10-25-19(22)21-8-7-13-9-15-17(27-11-26-15)18(24-2)16(13)20/h3-6,9H,7-8,10-11H2,1-2H3,(H,21,22)
InChIKeyFZWOTYYLDRFVHU-UHFFFAOYSA-N
MW485.27 g/mol
LogP3.51
Rot. Bonds7

About (4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate

(4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate (PubChem CID 155681546) has the molecular formula C19H20INO6 and a molecular weight of 485.27 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate
PubChem CID155681546
Molecular FormulaC19H20INO6
Molecular Weight485.27 g/mol
Exact Mass485.03
IUPAC Name(4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate
SMILESCOc1ccc(COC(=O)NCCc2cc3c(c(OC)c2I)OCO3)cc1
InChIInChI=1S/C19H20INO6/c1-23-14-5-3-12(4-6-14)10-25-19(22)21-8-7-13-9-15-17(27-11-26-15)18(24-2)16(13)20/h3-6,9H,7-8,10-11H2,1-2H3,(H,21,22)
InChIKeyFZWOTYYLDRFVHU-UHFFFAOYSA-N
XLogP3.51
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.27
LogP ≤ 53.51
H-Bond Donors ≤ 51
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 (4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate?
The IUPAC name of (4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate (CID 155681546) is (4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate.
What is the SMILES notation for (4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate?
The canonical SMILES for (4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate is COc1ccc(COC(=O)NCCc2cc3c(c(OC)c2I)OCO3)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate?
The InChIKey is FZWOTYYLDRFVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20INO6/c1-23-14-5-3-12(4-6-14)10-25-19(22)21-8-7-13-9-15-17(27-11-26-15)18(24-2)16(13)20/h3-6,9H,7-8,10-11H2,1-2H3,(H,21,22).
What are the key properties of (4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate?
(4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate has a molecular weight of 485.27 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate is sourced from PubChem (CID 155681546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).