[4,6-dimethyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane

C23H26N2O6 — CID 143523013

IUPAC[4,6-dimethyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane
SMILESCC.Cc1cc2c(C)c(Cc3cccc([N+](=O)[O-])c3)c(=O)oc2cc1OC(=O)N(C)C
InChIInChI=1S/C21H20N2O6.C2H6/c1-12-8-16-13(2)17(10-14-6-5-7-15(9-14)23(26)27)20(24)28-19(16)11-18(12)29-21(25)22(3)4;1-2/h5-9,11H,10H2,1-4H3;1-2H3
InChIKeyNWANGNQYUMNMAU-UHFFFAOYSA-N
MW426.47 g/mol
LogP5.00
Rot. Bonds4

About [4,6-dimethyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane

[4,6-dimethyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane (PubChem CID 143523013) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is [4,6-dimethyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane.

Molecular Properties

Compound Name[4,6-dimethyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane
PubChem CID143523013
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name[4,6-dimethyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane
SMILESCC.Cc1cc2c(C)c(Cc3cccc([N+](=O)[O-])c3)c(=O)oc2cc1OC(=O)N(C)C
InChIInChI=1S/C21H20N2O6.C2H6/c1-12-8-16-13(2)17(10-14-6-5-7-15(9-14)23(26)27)20(24)28-19(16)11-18(12)29-21(25)22(3)4;1-2/h5-9,11H,10H2,1-4H3;1-2H3
InChIKeyNWANGNQYUMNMAU-UHFFFAOYSA-N
XLogP5.00
TPSA102.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[6-isocyano-4-methyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139216
methyl 2-[6-chloro-7-(dimethylcarbamoyloxy)-3-[(3-nitrophenyl)methyl]-2-oxochromen-4-yl]acetate
CID 58102276
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamate
CID 21024393
[6-fluoro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491583
[3-[[3-(aminosulfanylamino)phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 143749853
[6-chloro-3-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24754053
[3-[[3-(cyclopropylsulfamoyl)phenyl]methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 71491582
[3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139159
CID 87181749
CID 87181749
[6-chloro-3-[[4-fluoro-3-(hydroxysulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 71491899
4-(fluoromethyl)-3-[(3-nitrophenyl)methyl]chromen-2-one
CID 123961187
[6-chloro-3-[[4-fluoro-3-(2-hydroxyethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 89304614

Frequently Asked Questions

What is the IUPAC name of [4,6-dimethyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane?
The IUPAC name of [4,6-dimethyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane (CID 143523013) is [4,6-dimethyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane.
What is the SMILES notation for [4,6-dimethyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane?
The canonical SMILES for [4,6-dimethyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane is CC.Cc1cc2c(C)c(Cc3cccc([N+](=O)[O-])c3)c(=O)oc2cc1OC(=O)N(C)C.
What is the InChIKey of [4,6-dimethyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane?
The InChIKey is NWANGNQYUMNMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6.C2H6/c1-12-8-16-13(2)17(10-14-6-5-7-15(9-14)23(26)27)20(24)28-19(16)11-18(12)29-21(25)22(3)4;1-2/h5-9,11H,10H2,1-4H3;1-2H3.
What are the key properties of [4,6-dimethyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane?
[4,6-dimethyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane has a molecular weight of 426.47 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-dimethyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane is sourced from PubChem (CID 143523013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).