ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate;methyl 2-amino-6-bromo-4-(1-cyano-2-methoxy-2-oxoethyl)-8-methoxy-4H-chromene-3-carboxylate

C33H32Br2N4O11 — CID 159452842

IUPACethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate;methyl 2-amino-6-bromo-4-(1-cyano-2-methoxy-2-oxoethyl)-8-methoxy-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2ccc(Br)cc2C1C(C#N)C(=O)OCC.COC(=O)C1=C(N)Oc2c(OC)cc(Br)cc2C1C(C#N)C(=O)OC
InChIInChI=1S/C17H17BrN2O5.C16H15BrN2O6/c1-3-23-16(21)11(8-19)13-10-7-9(18)5-6-12(10)25-15(20)14(13)17(22)24-4-2;1-22-10-5-7(17)4-8-11(9(6-18)15(20)23-2)12(16(21)24-3)14(19)25-13(8)10/h5-7,11,13H,3-4,20H2,1-2H3;4-5,9,11H,19H2,1-3H3
InChIKeyLTPFAXDVZMCFME-UHFFFAOYSA-N
MW820.44 g/mol
LogP3.95
Rot. Bonds9

About ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate;methyl 2-amino-6-bromo-4-(1-cyano-2-methoxy-2-oxoethyl)-8-methoxy-4H-chromene-3-carboxylate

ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate;methyl 2-amino-6-bromo-4-(1-cyano-2-methoxy-2-oxoethyl)-8-methoxy-4H-chromene-3-carboxylate (PubChem CID 159452842) has the molecular formula C33H32Br2N4O11 and a molecular weight of 820.44 g/mol. Its IUPAC name is ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate;methyl 2-amino-6-bromo-4-(1-cyano-2-methoxy-2-oxoethyl)-8-methoxy-4H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate;methyl 2-amino-6-bromo-4-(1-cyano-2-methoxy-2-oxoethyl)-8-methoxy-4H-chromene-3-carboxylate
PubChem CID159452842
Molecular FormulaC33H32Br2N4O11
Molecular Weight820.44 g/mol
Exact Mass818.04
IUPAC Nameethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate;methyl 2-amino-6-bromo-4-(1-cyano-2-methoxy-2-oxoethyl)-8-methoxy-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2ccc(Br)cc2C1C(C#N)C(=O)OCC.COC(=O)C1=C(N)Oc2c(OC)cc(Br)cc2C1C(C#N)C(=O)OC
InChIInChI=1S/C17H17BrN2O5.C16H15BrN2O6/c1-3-23-16(21)11(8-19)13-10-7-9(18)5-6-12(10)25-15(20)14(13)17(22)24-4-2;1-22-10-5-7(17)4-8-11(9(6-18)15(20)23-2)12(16(21)24-3)14(19)25-13(8)10/h5-7,11,13H,3-4,20H2,1-2H3;4-5,9,11H,19H2,1-3H3
InChIKeyLTPFAXDVZMCFME-UHFFFAOYSA-N
XLogP3.95
TPSA232.51 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.44
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate;methyl 2-amino-6-bromo-4-(1-cyano-2-methoxy-2-oxoethyl)-8-methoxy-4H-chromene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate;methyl 2-amino-6-bromo-4-(1-cyano-2-methoxy-2-oxoethyl)-8-methoxy-4H-chromene-3-carboxylate?
The IUPAC name of ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate;methyl 2-amino-6-bromo-4-(1-cyano-2-methoxy-2-oxoethyl)-8-methoxy-4H-chromene-3-carboxylate (CID 159452842) is ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate;methyl 2-amino-6-bromo-4-(1-cyano-2-methoxy-2-oxoethyl)-8-methoxy-4H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate;methyl 2-amino-6-bromo-4-(1-cyano-2-methoxy-2-oxoethyl)-8-methoxy-4H-chromene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate;methyl 2-amino-6-bromo-4-(1-cyano-2-methoxy-2-oxoethyl)-8-methoxy-4H-chromene-3-carboxylate is CCOC(=O)C1=C(N)Oc2ccc(Br)cc2C1C(C#N)C(=O)OCC.COC(=O)C1=C(N)Oc2c(OC)cc(Br)cc2C1C(C#N)C(=O)OC.
What is the InChIKey of ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate;methyl 2-amino-6-bromo-4-(1-cyano-2-methoxy-2-oxoethyl)-8-methoxy-4H-chromene-3-carboxylate?
The InChIKey is LTPFAXDVZMCFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O5.C16H15BrN2O6/c1-3-23-16(21)11(8-19)13-10-7-9(18)5-6-12(10)25-15(20)14(13)17(22)24-4-2;1-22-10-5-7(17)4-8-11(9(6-18)15(20)23-2)12(16(21)24-3)14(19)25-13(8)10/h5-7,11,13H,3-4,20H2,1-2H3;4-5,9,11H,19H2,1-3H3.
What are the key properties of ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate;methyl 2-amino-6-bromo-4-(1-cyano-2-methoxy-2-oxoethyl)-8-methoxy-4H-chromene-3-carboxylate?
ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate;methyl 2-amino-6-bromo-4-(1-cyano-2-methoxy-2-oxoethyl)-8-methoxy-4H-chromene-3-carboxylate has a molecular weight of 820.44 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate;methyl 2-amino-6-bromo-4-(1-cyano-2-methoxy-2-oxoethyl)-8-methoxy-4H-chromene-3-carboxylate is sourced from PubChem (CID 159452842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).