ethyl 2-amino-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carboxylate

C20H23NO4 — CID 3120980

IUPACethyl 2-amino-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1
InChIInChI=1S/C20H23NO4/c1-4-24-19(23)17-15(12-8-6-5-7-9-12)16-13(22)10-20(2,3)11-14(16)25-18(17)21/h5-9,15H,4,10-11,21H2,1-3H3
InChIKeyLRNXUFGJTBOSHN-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.18
Rot. Bonds3

About ethyl 2-amino-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carboxylate

ethyl 2-amino-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carboxylate (PubChem CID 3120980) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is ethyl 2-amino-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carboxylate
PubChem CID3120980
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Nameethyl 2-amino-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1
InChIInChI=1S/C20H23NO4/c1-4-24-19(23)17-15(12-8-6-5-7-9-12)16-13(22)10-20(2,3)11-14(16)25-18(17)21/h5-9,15H,4,10-11,21H2,1-3H3
InChIKeyLRNXUFGJTBOSHN-UHFFFAOYSA-N
XLogP3.18
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carboxylate?
The IUPAC name of ethyl 2-amino-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carboxylate (CID 3120980) is ethyl 2-amino-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carboxylate is CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1.
What is the InChIKey of ethyl 2-amino-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carboxylate?
The InChIKey is LRNXUFGJTBOSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-4-24-19(23)17-15(12-8-6-5-7-9-12)16-13(22)10-20(2,3)11-14(16)25-18(17)21/h5-9,15H,4,10-11,21H2,1-3H3.
What are the key properties of ethyl 2-amino-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carboxylate?
ethyl 2-amino-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 3120980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).