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

C18H21NO5 — CID 644439

IUPACethyl 2-amino-4-(furan-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccoc1
InChIInChI=1S/C18H21NO5/c1-4-23-17(21)15-13(10-5-6-22-9-10)14-11(20)7-18(2,3)8-12(14)24-16(15)19/h5-6,9,13H,4,7-8,19H2,1-3H3
InChIKeyBIYWJEQUJIRZCC-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.77
Rot. Bonds3

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

ethyl 2-amino-4-(furan-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (PubChem CID 644439) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl 2-amino-4-(furan-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(furan-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
PubChem CID644439
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Nameethyl 2-amino-4-(furan-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccoc1
InChIInChI=1S/C18H21NO5/c1-4-23-17(21)15-13(10-5-6-22-9-10)14-11(20)7-18(2,3)8-12(14)24-16(15)19/h5-6,9,13H,4,7-8,19H2,1-3H3
InChIKeyBIYWJEQUJIRZCC-UHFFFAOYSA-N
XLogP2.77
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-amino-4-(furan-3-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2839408
(4aS,8aS)-3-ethyl-2-(furan-3-ylmethyl)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-one
CID 16129400
prop-2-en-1-yl 6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-pyran-3-carboxylate
CID 658222
ethyl 6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-pyran-3-carboxylate
CID 2838740
2-Amino-4-furan-2-yl-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylic acid ethyl ester
CID 651256
trans-Cajucarin B
CID 637430
ethyl 2-amino-4-(furan-2-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 657425
methyl 2-amino-4-(furan-3-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 652661
2-amino-4-(furan-3-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2839606
Diethyl 4-(furan-3-yl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxylate
CID 46888082
(1S,6R,7R,13R)-7-[2-(furan-3-yl)ethyl]-2,13-dimethyl-9-oxatricyclo[5.3.3.01,6]tridec-2-ene-4,10-dione
CID 11232710
methyl (1R,2R,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-2,5-dimethyl-7-oxo-2,3,4,4a,8,8a-hexahydronaphthalene-1-carboxylate
CID 14588306

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(furan-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-(furan-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (CID 644439) is ethyl 2-amino-4-(furan-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(furan-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(furan-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccoc1.
What is the InChIKey of ethyl 2-amino-4-(furan-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The InChIKey is BIYWJEQUJIRZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-4-23-17(21)15-13(10-5-6-22-9-10)14-11(20)7-18(2,3)8-12(14)24-16(15)19/h5-6,9,13H,4,7-8,19H2,1-3H3.
What are the key properties of ethyl 2-amino-4-(furan-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
ethyl 2-amino-4-(furan-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.77, 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-(furan-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 644439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).