methyl 6-amino-2-(2-chlorophenyl)-2-methylbenzo[f][1,3]benzodioxole-7-carboxylate

C20H16ClNO4 — CID 167277759

IUPACmethyl 6-amino-2-(2-chlorophenyl)-2-methylbenzo[f][1,3]benzodioxole-7-carboxylate
SMILESCOC(=O)c1cc2cc3c(cc2cc1N)OC(C)(c1ccccc1Cl)O3
InChIInChI=1S/C20H16ClNO4/c1-20(14-5-3-4-6-15(14)21)25-17-9-11-7-13(19(23)24-2)16(22)8-12(11)10-18(17)26-20/h3-10H,22H2,1-2H3
InChIKeyYUOILSDYPQLHKK-UHFFFAOYSA-N
MW369.80 g/mol
LogP4.51
Rot. Bonds2

About methyl 6-amino-2-(2-chlorophenyl)-2-methylbenzo[f][1,3]benzodioxole-7-carboxylate

methyl 6-amino-2-(2-chlorophenyl)-2-methylbenzo[f][1,3]benzodioxole-7-carboxylate (PubChem CID 167277759) has the molecular formula C20H16ClNO4 and a molecular weight of 369.80 g/mol. Its IUPAC name is methyl 6-amino-2-(2-chlorophenyl)-2-methylbenzo[f][1,3]benzodioxole-7-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-2-(2-chlorophenyl)-2-methylbenzo[f][1,3]benzodioxole-7-carboxylate
PubChem CID167277759
Molecular FormulaC20H16ClNO4
Molecular Weight369.80 g/mol
Exact Mass369.08
IUPAC Namemethyl 6-amino-2-(2-chlorophenyl)-2-methylbenzo[f][1,3]benzodioxole-7-carboxylate
SMILESCOC(=O)c1cc2cc3c(cc2cc1N)OC(C)(c1ccccc1Cl)O3
InChIInChI=1S/C20H16ClNO4/c1-20(14-5-3-4-6-15(14)21)25-17-9-11-7-13(19(23)24-2)16(22)8-12(11)10-18(17)26-20/h3-10H,22H2,1-2H3
InChIKeyYUOILSDYPQLHKK-UHFFFAOYSA-N
XLogP4.51
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-(2-chlorophenyl)-2-methylbenzo[f][1,3]benzodioxole-7-carboxylate?
The IUPAC name of methyl 6-amino-2-(2-chlorophenyl)-2-methylbenzo[f][1,3]benzodioxole-7-carboxylate (CID 167277759) is methyl 6-amino-2-(2-chlorophenyl)-2-methylbenzo[f][1,3]benzodioxole-7-carboxylate.
What is the SMILES notation for methyl 6-amino-2-(2-chlorophenyl)-2-methylbenzo[f][1,3]benzodioxole-7-carboxylate?
The canonical SMILES for methyl 6-amino-2-(2-chlorophenyl)-2-methylbenzo[f][1,3]benzodioxole-7-carboxylate is COC(=O)c1cc2cc3c(cc2cc1N)OC(C)(c1ccccc1Cl)O3.
What is the InChIKey of methyl 6-amino-2-(2-chlorophenyl)-2-methylbenzo[f][1,3]benzodioxole-7-carboxylate?
The InChIKey is YUOILSDYPQLHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO4/c1-20(14-5-3-4-6-15(14)21)25-17-9-11-7-13(19(23)24-2)16(22)8-12(11)10-18(17)26-20/h3-10H,22H2,1-2H3.
What are the key properties of methyl 6-amino-2-(2-chlorophenyl)-2-methylbenzo[f][1,3]benzodioxole-7-carboxylate?
methyl 6-amino-2-(2-chlorophenyl)-2-methylbenzo[f][1,3]benzodioxole-7-carboxylate has a molecular weight of 369.80 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-(2-chlorophenyl)-2-methylbenzo[f][1,3]benzodioxole-7-carboxylate is sourced from PubChem (CID 167277759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).