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

C21H16ClNO5 — CID 1049916

IUPACethyl (4S)-2-amino-4-(3-chlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C21H16ClNO5/c1-2-26-20(24)17-15(11-6-5-7-12(22)10-11)16-18(28-19(17)23)13-8-3-4-9-14(13)27-21(16)25/h3-10,15H,2,23H2,1H3/t15-/m0/s1
InChIKeyLJUVMEMHERBKQI-HNNXBMFYSA-N
MW397.81 g/mol
LogP3.70
Rot. Bonds3

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

ethyl (4S)-2-amino-4-(3-chlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate (PubChem CID 1049916) has the molecular formula C21H16ClNO5 and a molecular weight of 397.81 g/mol. Its IUPAC name is ethyl (4S)-2-amino-4-(3-chlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-amino-4-(3-chlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
PubChem CID1049916
Molecular FormulaC21H16ClNO5
Molecular Weight397.81 g/mol
Exact Mass397.07
IUPAC Nameethyl (4S)-2-amino-4-(3-chlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C21H16ClNO5/c1-2-26-20(24)17-15(11-6-5-7-12(22)10-11)16-18(28-19(17)23)13-8-3-4-9-14(13)27-21(16)25/h3-10,15H,2,23H2,1H3/t15-/m0/s1
InChIKeyLJUVMEMHERBKQI-HNNXBMFYSA-N
XLogP3.70
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.81
LogP ≤ 53.70
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-(2,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
CID 1002261
ethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
CID 1284275
ethyl 2-amino-4-(3-methylphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate
CID 4899383
ethyl (4S)-2-amino-4-(3-chlorophenyl)-6-methyl-5-(phenylcarbamoyl)-4H-pyran-3-carboxylate
CID 8613933
ethyl (4R)-2-amino-4-(4-chlorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate
CID 7311021
ethyl (4R)-2-amino-4-(3-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate
CID 27521655
diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 71739309
(4S)-2-amino-4-(3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 765603
ethyl (4R)-2-amino-4-(3-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 749395
ethyl 2-amino-6-tert-butyl-4-(3-chlorophenyl)-5-cyano-4H-pyran-3-carboxylate
CID 110190831

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-amino-4-(3-chlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate?
The IUPAC name of ethyl (4S)-2-amino-4-(3-chlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate (CID 1049916) is ethyl (4S)-2-amino-4-(3-chlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate.
What is the SMILES notation for ethyl (4S)-2-amino-4-(3-chlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate?
The canonical SMILES for ethyl (4S)-2-amino-4-(3-chlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate is CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of ethyl (4S)-2-amino-4-(3-chlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate?
The InChIKey is LJUVMEMHERBKQI-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H16ClNO5/c1-2-26-20(24)17-15(11-6-5-7-12(22)10-11)16-18(28-19(17)23)13-8-3-4-9-14(13)27-21(16)25/h3-10,15H,2,23H2,1H3/t15-/m0/s1.
What are the key properties of ethyl (4S)-2-amino-4-(3-chlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate?
ethyl (4S)-2-amino-4-(3-chlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate has a molecular weight of 397.81 g/mol, XLogP of 3.70, 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-(3-chlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate is sourced from PubChem (CID 1049916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).