ethyl (4S)-2-amino-4-(2,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate

C21H15F2NO5 — CID 1002261

IUPACethyl (4S)-2-amino-4-(2,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(F)cc1F
InChIInChI=1S/C21H15F2NO5/c1-2-27-20(25)17-15(11-8-7-10(22)9-13(11)23)16-18(29-19(17)24)12-5-3-4-6-14(12)28-21(16)26/h3-9,15H,2,24H2,1H3/t15-/m0/s1
InChIKeyCUESTXISHWZOQU-HNNXBMFYSA-N
MW399.35 g/mol
LogP3.33
Rot. Bonds3

About ethyl (4S)-2-amino-4-(2,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate

ethyl (4S)-2-amino-4-(2,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate (PubChem CID 1002261) has the molecular formula C21H15F2NO5 and a molecular weight of 399.35 g/mol. Its IUPAC name is ethyl (4S)-2-amino-4-(2,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-amino-4-(2,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
PubChem CID1002261
Molecular FormulaC21H15F2NO5
Molecular Weight399.35 g/mol
Exact Mass399.09
IUPAC Nameethyl (4S)-2-amino-4-(2,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(F)cc1F
InChIInChI=1S/C21H15F2NO5/c1-2-27-20(25)17-15(11-8-7-10(22)9-13(11)23)16-18(29-19(17)24)12-5-3-4-6-14(12)28-21(16)26/h3-9,15H,2,24H2,1H3/t15-/m0/s1
InChIKeyCUESTXISHWZOQU-HNNXBMFYSA-N
XLogP3.33
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
CID 985619
ethyl (4R)-2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
CID 6549640
ethyl (4S)-2-amino-4-(3-chlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
CID 1049916
ethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
CID 1284275
ethyl (4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate
CID 40810414
ethyl (4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate
CID 40810415
(4R)-2-amino-4-(2,3-diethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1391170
methyl (4S)-2-amino-4-(2,4-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 7357224
methyl (4R)-2-amino-4-[(3R,4R)-3,4-dimethoxycyclohexa-1,5-dien-1-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
CID 7279405
ethyl 2-amino-4-(2-hydroxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carboxylate
CID 139234202
(4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 680069
(4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 680068

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-amino-4-(2,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate?
The IUPAC name of ethyl (4S)-2-amino-4-(2,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate (CID 1002261) is ethyl (4S)-2-amino-4-(2,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate.
What is the SMILES notation for ethyl (4S)-2-amino-4-(2,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate?
The canonical SMILES for ethyl (4S)-2-amino-4-(2,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate is CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(F)cc1F.
What is the InChIKey of ethyl (4S)-2-amino-4-(2,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate?
The InChIKey is CUESTXISHWZOQU-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H15F2NO5/c1-2-27-20(25)17-15(11-8-7-10(22)9-13(11)23)16-18(29-19(17)24)12-5-3-4-6-14(12)28-21(16)26/h3-9,15H,2,24H2,1H3/t15-/m0/s1.
What are the key properties of ethyl (4S)-2-amino-4-(2,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate?
ethyl (4S)-2-amino-4-(2,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate has a molecular weight of 399.35 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-amino-4-(2,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate is sourced from PubChem (CID 1002261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).