ethyl 2-amino-4-(3-bromophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate

C18H16BrNO5 — CID 3585307

IUPACethyl 2-amino-4-(3-bromophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1cccc(Br)c1
InChIInChI=1S/C18H16BrNO5/c1-3-23-17(21)15-13(10-5-4-6-11(19)8-10)14-12(25-16(15)20)7-9(2)24-18(14)22/h4-8,13H,3,20H2,1-2H3
InChIKeySTWXLXOMTAAKPB-UHFFFAOYSA-N
MW406.23 g/mol
LogP2.97
Rot. Bonds3

About ethyl 2-amino-4-(3-bromophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate

ethyl 2-amino-4-(3-bromophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate (PubChem CID 3585307) has the molecular formula C18H16BrNO5 and a molecular weight of 406.23 g/mol. Its IUPAC name is ethyl 2-amino-4-(3-bromophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(3-bromophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate
PubChem CID3585307
Molecular FormulaC18H16BrNO5
Molecular Weight406.23 g/mol
Exact Mass405.02
IUPAC Nameethyl 2-amino-4-(3-bromophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1cccc(Br)c1
InChIInChI=1S/C18H16BrNO5/c1-3-23-17(21)15-13(10-5-4-6-11(19)8-10)14-12(25-16(15)20)7-9(2)24-18(14)22/h4-8,13H,3,20H2,1-2H3
InChIKeySTWXLXOMTAAKPB-UHFFFAOYSA-N
XLogP2.97
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-amino-4-(3-bromophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate with MolForge

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Related Compounds

ethyl (4R)-2-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate
CID 1110061
2-(3-bromophenyl)-6-methyl-5,9-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
CID 122374845
ethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2831085
ethyl (4R)-2-amino-7-methyl-5-oxo-4-phenyl-4,6-dihydropyrano[3,2-c]pyridine-3-carboxylate
CID 7184062
benzyl (4R)-2-amino-4-(2-butoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate
CID 40810178
ethyl (4S)-2-amino-4-(3-chlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
CID 1049916
ethyl 2-amino-6-ethyl-4-(3-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate
CID 23475109
methyl (4R)-2-amino-4-(2,4-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate
CID 1286820
ethyl 6-amino-4-(3-bromophenyl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate
CID 3811479
diethyl 4-(3-bromophenyl)-6-methyl-4H-pyran-2,5-dicarboxylate
CID 56851088
ethyl (1R)-3-amino-1-phenyl-1H-benzo[f]chromene-2-carboxylate
CID 917052
ethyl (4R)-2-amino-4-phenyl-4H-chromene-3-carboxylate
CID 40554150

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(3-bromophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-(3-bromophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate (CID 3585307) is ethyl 2-amino-4-(3-bromophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(3-bromophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(3-bromophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate is CCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1cccc(Br)c1.
What is the InChIKey of ethyl 2-amino-4-(3-bromophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate?
The InChIKey is STWXLXOMTAAKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO5/c1-3-23-17(21)15-13(10-5-4-6-11(19)8-10)14-12(25-16(15)20)7-9(2)24-18(14)22/h4-8,13H,3,20H2,1-2H3.
What are the key properties of ethyl 2-amino-4-(3-bromophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate?
ethyl 2-amino-4-(3-bromophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate has a molecular weight of 406.23 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(3-bromophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate is sourced from PubChem (CID 3585307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).