methyl 2-[6-chloro-7-(dimethylcarbamoyloxy)-3-[(3-nitrophenyl)methyl]-2-oxochromen-4-yl]acetate

C22H19ClN2O8 — CID 58102276

IUPACmethyl 2-[6-chloro-7-(dimethylcarbamoyloxy)-3-[(3-nitrophenyl)methyl]-2-oxochromen-4-yl]acetate
SMILESCOC(=O)Cc1c(Cc2cccc([N+](=O)[O-])c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIInChI=1S/C22H19ClN2O8/c1-24(2)22(28)33-19-11-18-15(9-17(19)23)14(10-20(26)31-3)16(21(27)32-18)8-12-5-4-6-13(7-12)25(29)30/h4-7,9,11H,8,10H2,1-3H3
InChIKeyKNJQIXNDJCVODV-UHFFFAOYSA-N
MW474.85 g/mol
LogP3.72
Rot. Bonds6

About methyl 2-[6-chloro-7-(dimethylcarbamoyloxy)-3-[(3-nitrophenyl)methyl]-2-oxochromen-4-yl]acetate

methyl 2-[6-chloro-7-(dimethylcarbamoyloxy)-3-[(3-nitrophenyl)methyl]-2-oxochromen-4-yl]acetate (PubChem CID 58102276) has the molecular formula C22H19ClN2O8 and a molecular weight of 474.85 g/mol. Its IUPAC name is methyl 2-[6-chloro-7-(dimethylcarbamoyloxy)-3-[(3-nitrophenyl)methyl]-2-oxochromen-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-chloro-7-(dimethylcarbamoyloxy)-3-[(3-nitrophenyl)methyl]-2-oxochromen-4-yl]acetate
PubChem CID58102276
Molecular FormulaC22H19ClN2O8
Molecular Weight474.85 g/mol
Exact Mass474.08
IUPAC Namemethyl 2-[6-chloro-7-(dimethylcarbamoyloxy)-3-[(3-nitrophenyl)methyl]-2-oxochromen-4-yl]acetate
SMILESCOC(=O)Cc1c(Cc2cccc([N+](=O)[O-])c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIInChI=1S/C22H19ClN2O8/c1-24(2)22(28)33-19-11-18-15(9-17(19)23)14(10-20(26)31-3)16(21(27)32-18)8-12-5-4-6-13(7-12)25(29)30/h4-7,9,11H,8,10H2,1-3H3
InChIKeyKNJQIXNDJCVODV-UHFFFAOYSA-N
XLogP3.72
TPSA129.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.85
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4,6-dimethyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane
CID 143523013
[6-isocyano-4-methyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139216
(3-benzyl-6-chloro-4-iodo-2-oxochromen-7-yl) N,N-dimethylcarbamate
CID 89233759
[6-chloro-4-(2-hydroxyethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139504
methyl 2-[6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetate
CID 1422245
[3-[[3-[bis[1-(dimethylamino)ethyl]sulfamoyl]phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 89288093
[3-[[3-(aminosulfanylamino)phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 143749853
[6-chloro-3-[[3-[1-hydroxyethyl(methyl)sulfamoyl]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 89288034
tert-butyl [[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-(fluoromethyl)-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino] carbonate
CID 86637666
[6-chloro-3-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24754053
[2-chloro-3-[[6-chloro-7-(dimethylcarbamoyloxy)-2-oxo-4-(piperazin-1-ylmethyl)chromen-3-yl]methyl]phenyl]azanide
CID 168982902
CID 87181749
CID 87181749

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-7-(dimethylcarbamoyloxy)-3-[(3-nitrophenyl)methyl]-2-oxochromen-4-yl]acetate?
The IUPAC name of methyl 2-[6-chloro-7-(dimethylcarbamoyloxy)-3-[(3-nitrophenyl)methyl]-2-oxochromen-4-yl]acetate (CID 58102276) is methyl 2-[6-chloro-7-(dimethylcarbamoyloxy)-3-[(3-nitrophenyl)methyl]-2-oxochromen-4-yl]acetate.
What is the SMILES notation for methyl 2-[6-chloro-7-(dimethylcarbamoyloxy)-3-[(3-nitrophenyl)methyl]-2-oxochromen-4-yl]acetate?
The canonical SMILES for methyl 2-[6-chloro-7-(dimethylcarbamoyloxy)-3-[(3-nitrophenyl)methyl]-2-oxochromen-4-yl]acetate is COC(=O)Cc1c(Cc2cccc([N+](=O)[O-])c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12.
What is the InChIKey of methyl 2-[6-chloro-7-(dimethylcarbamoyloxy)-3-[(3-nitrophenyl)methyl]-2-oxochromen-4-yl]acetate?
The InChIKey is KNJQIXNDJCVODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O8/c1-24(2)22(28)33-19-11-18-15(9-17(19)23)14(10-20(26)31-3)16(21(27)32-18)8-12-5-4-6-13(7-12)25(29)30/h4-7,9,11H,8,10H2,1-3H3.
What are the key properties of methyl 2-[6-chloro-7-(dimethylcarbamoyloxy)-3-[(3-nitrophenyl)methyl]-2-oxochromen-4-yl]acetate?
methyl 2-[6-chloro-7-(dimethylcarbamoyloxy)-3-[(3-nitrophenyl)methyl]-2-oxochromen-4-yl]acetate has a molecular weight of 474.85 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-chloro-7-(dimethylcarbamoyloxy)-3-[(3-nitrophenyl)methyl]-2-oxochromen-4-yl]acetate is sourced from PubChem (CID 58102276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).