methyl 2-amino-4-(furan-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

C17H19NO5 — CID 652661

IUPACmethyl 2-amino-4-(furan-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccoc1
InChIInChI=1S/C17H19NO5/c1-17(2)6-10(19)13-11(7-17)23-15(18)14(16(20)21-3)12(13)9-4-5-22-8-9/h4-5,8,12H,6-7,18H2,1-3H3
InChIKeyKENXSVKPYZUWFP-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.38
Rot. Bonds2

About methyl 2-amino-4-(furan-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

methyl 2-amino-4-(furan-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (PubChem CID 652661) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is methyl 2-amino-4-(furan-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-(furan-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
PubChem CID652661
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namemethyl 2-amino-4-(furan-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccoc1
InChIInChI=1S/C17H19NO5/c1-17(2)6-10(19)13-11(7-17)23-15(18)14(16(20)21-3)12(13)9-4-5-22-8-9/h4-5,8,12H,6-7,18H2,1-3H3
InChIKeyKENXSVKPYZUWFP-UHFFFAOYSA-N
XLogP2.38
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(furan-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The IUPAC name of methyl 2-amino-4-(furan-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (CID 652661) is methyl 2-amino-4-(furan-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-4-(furan-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The canonical SMILES for methyl 2-amino-4-(furan-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccoc1.
What is the InChIKey of methyl 2-amino-4-(furan-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The InChIKey is KENXSVKPYZUWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-17(2)6-10(19)13-11(7-17)23-15(18)14(16(20)21-3)12(13)9-4-5-22-8-9/h4-5,8,12H,6-7,18H2,1-3H3.
What are the key properties of methyl 2-amino-4-(furan-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
methyl 2-amino-4-(furan-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(furan-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 652661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).