ethyl (4R)-2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate

C21H15ClFNO5 — CID 6549640

IUPACethyl (4R)-2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1c(F)cccc1Cl
InChIInChI=1S/C21H15ClFNO5/c1-2-27-20(25)17-15(14-11(22)7-5-8-12(14)23)16-18(29-19(17)24)10-6-3-4-9-13(10)28-21(16)26/h3-9,15H,2,24H2,1H3/t15-/m1/s1
InChIKeyBMWPVVXCNDZFQA-OAHLLOKOSA-N
MW415.80 g/mol
LogP3.84
Rot. Bonds3

About ethyl (4R)-2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate

ethyl (4R)-2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate (PubChem CID 6549640) has the molecular formula C21H15ClFNO5 and a molecular weight of 415.80 g/mol. Its IUPAC name is ethyl (4R)-2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
PubChem CID6549640
Molecular FormulaC21H15ClFNO5
Molecular Weight415.80 g/mol
Exact Mass415.06
IUPAC Nameethyl (4R)-2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1c(F)cccc1Cl
InChIInChI=1S/C21H15ClFNO5/c1-2-27-20(25)17-15(14-11(22)7-5-8-12(14)23)16-18(29-19(17)24)10-6-3-4-9-13(10)28-21(16)26/h3-9,15H,2,24H2,1H3/t15-/m1/s1
InChIKeyBMWPVVXCNDZFQA-OAHLLOKOSA-N
XLogP3.84
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (4R)-2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate with MolForge

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Related Compounds

ethyl (4S)-2-amino-4-(2,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
CID 1002261
ethyl (4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
CID 985619
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
2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 3118451
ethyl (4S)-2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 980883
ethyl (4R)-2-amino-4-(4-chlorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate
CID 7311021
ethyl (4R)-2-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate
CID 1110061
13-(2-chlorophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione
CID 139237910
ethyl (4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate
CID 40810415
methyl 2-amino-4-(2-chloro-6-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 4915712
ethyl (4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate
CID 40810414

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate?
The IUPAC name of ethyl (4R)-2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate (CID 6549640) is ethyl (4R)-2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate.
What is the SMILES notation for ethyl (4R)-2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate?
The canonical SMILES for ethyl (4R)-2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate is CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1c(F)cccc1Cl.
What is the InChIKey of ethyl (4R)-2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate?
The InChIKey is BMWPVVXCNDZFQA-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H15ClFNO5/c1-2-27-20(25)17-15(14-11(22)7-5-8-12(14)23)16-18(29-19(17)24)10-6-3-4-9-13(10)28-21(16)26/h3-9,15H,2,24H2,1H3/t15-/m1/s1.
What are the key properties of ethyl (4R)-2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate?
ethyl (4R)-2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate has a molecular weight of 415.80 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate is sourced from PubChem (CID 6549640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).