ethyl 4-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate

C20H22N2O6 — CID 3336213

IUPACethyl 4-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate
SMILESCCOC(=O)c1ccc(C2C3=C(CC(C)(C)CC3=O)OC(N)=C2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O6/c1-4-27-19(24)12-7-5-11(6-8-12)15-16-13(23)9-20(2,3)10-14(16)28-18(21)17(15)22(25)26/h5-8,15H,4,9-10,21H2,1-3H3
InChIKeyDGTOOUAIRFQOHL-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.02
Rot. Bonds4

About ethyl 4-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate

ethyl 4-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate (PubChem CID 3336213) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is ethyl 4-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate
PubChem CID3336213
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Nameethyl 4-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate
SMILESCCOC(=O)c1ccc(C2C3=C(CC(C)(C)CC3=O)OC(N)=C2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O6/c1-4-27-19(24)12-7-5-11(6-8-12)15-16-13(23)9-20(2,3)10-14(16)28-18(21)17(15)22(25)26/h5-8,15H,4,9-10,21H2,1-3H3
InChIKeyDGTOOUAIRFQOHL-UHFFFAOYSA-N
XLogP3.02
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4R)-2-amino-7,7-dimethyl-3-nitro-4-phenyl-6,8-dihydro-4H-chromen-5-one
CID 6541236
ethyl 2-amino-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3118120
2-amino-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-3-nitro-6,8-dihydro-4H-chromen-5-one
CID 3301109
ethyl (4S)-2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 985590
ethyl (4R)-2-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 980948
ethyl (4S)-2-amino-4-(4-butoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 7037141
methyl 4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoate
CID 3127859
ethyl 2-amino-7,7-dimethyl-4-(5-methyl-4-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 2859138
(4S)-2-amino-7,7-dimethyl-3-nitro-4-thiophen-2-yl-6,8-dihydro-4H-chromen-5-one
CID 831306
tert-butyl (4R)-2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1089689
9-(4-ethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1049991
ethyl (4S)-2-amino-4-(2,6-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 51688513

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate?
The IUPAC name of ethyl 4-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate (CID 3336213) is ethyl 4-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate.
What is the SMILES notation for ethyl 4-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate?
The canonical SMILES for ethyl 4-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate is CCOC(=O)c1ccc(C2C3=C(CC(C)(C)CC3=O)OC(N)=C2[N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate?
The InChIKey is DGTOOUAIRFQOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-4-27-19(24)12-7-5-11(6-8-12)15-16-13(23)9-20(2,3)10-14(16)28-18(21)17(15)22(25)26/h5-8,15H,4,9-10,21H2,1-3H3.
What are the key properties of ethyl 4-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate?
ethyl 4-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate has a molecular weight of 386.40 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate is sourced from PubChem (CID 3336213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).