(2S,4S)-2-ethoxy-4-(4-nitrophenyl)-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one

C20H17NO6 — CID 102090932

IUPAC(2S,4S)-2-ethoxy-4-(4-nitrophenyl)-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one
SMILESCCO[C@@H]1C[C@@H](c2ccc([N+](=O)[O-])cc2)c2c(c3ccccc3oc2=O)O1
InChIInChI=1S/C20H17NO6/c1-2-25-17-11-15(12-7-9-13(10-8-12)21(23)24)18-19(27-17)14-5-3-4-6-16(14)26-20(18)22/h3-10,15,17H,2,11H2,1H3/t15-,17-/m0/s1
InChIKeyRSNGKRWBGKROEB-RDJZCZTQSA-N
MW367.36 g/mol
LogP3.98
Rot. Bonds4

About (2S,4S)-2-ethoxy-4-(4-nitrophenyl)-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one

(2S,4S)-2-ethoxy-4-(4-nitrophenyl)-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one (PubChem CID 102090932) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is (2S,4S)-2-ethoxy-4-(4-nitrophenyl)-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one.

Molecular Properties

Compound Name(2S,4S)-2-ethoxy-4-(4-nitrophenyl)-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one
PubChem CID102090932
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name(2S,4S)-2-ethoxy-4-(4-nitrophenyl)-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one
SMILESCCO[C@@H]1C[C@@H](c2ccc([N+](=O)[O-])cc2)c2c(c3ccccc3oc2=O)O1
InChIInChI=1S/C20H17NO6/c1-2-25-17-11-15(12-7-9-13(10-8-12)21(23)24)18-19(27-17)14-5-3-4-6-16(14)26-20(18)22/h3-10,15,17H,2,11H2,1H3/t15-,17-/m0/s1
InChIKeyRSNGKRWBGKROEB-RDJZCZTQSA-N
XLogP3.98
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(4-nitrophenyl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
CID 7348630
methyl (4R)-2-hydroxy-4-(4-nitrophenyl)-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
CID 46914997
5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran
CID 85180320
7-(4-nitrophenyl)-7,9,10,11-tetrahydrochromeno[3,2-c]chromene-6,8-dione
CID 57380802
3-acetyl-2-amino-4-(4-nitrophenyl)-4H-pyrano[3,2-c]chromen-5-one
CID 101372648
(2R,4R)-2-carbazol-9-yl-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one
CID 12971729
3-ethoxy-1-phenyl-2,3-dihydro-1H-benzo[f]chromene
CID 3717788
(5S,7S)-7-ethoxy-1,3-dimethyl-5-phenyl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2,4-dione
CID 102263224
4-ethoxy-3-nitrochromen-2-one
CID 767060
ethyl (2S,3S)-3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544841
(1S,3S)-3-(4-nitrophenyl)-1-phenylsulfanyl-1,2,3,4-tetrahydrochromeno[3,4-b]pyridin-5-one
CID 25136434
2-(3-ethoxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113989

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-ethoxy-4-(4-nitrophenyl)-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one?
The IUPAC name of (2S,4S)-2-ethoxy-4-(4-nitrophenyl)-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one (CID 102090932) is (2S,4S)-2-ethoxy-4-(4-nitrophenyl)-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one.
What is the SMILES notation for (2S,4S)-2-ethoxy-4-(4-nitrophenyl)-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one?
The canonical SMILES for (2S,4S)-2-ethoxy-4-(4-nitrophenyl)-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one is CCO[C@@H]1C[C@@H](c2ccc([N+](=O)[O-])cc2)c2c(c3ccccc3oc2=O)O1.
What is the InChIKey of (2S,4S)-2-ethoxy-4-(4-nitrophenyl)-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one?
The InChIKey is RSNGKRWBGKROEB-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H17NO6/c1-2-25-17-11-15(12-7-9-13(10-8-12)21(23)24)18-19(27-17)14-5-3-4-6-16(14)26-20(18)22/h3-10,15,17H,2,11H2,1H3/t15-,17-/m0/s1.
What are the key properties of (2S,4S)-2-ethoxy-4-(4-nitrophenyl)-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one?
(2S,4S)-2-ethoxy-4-(4-nitrophenyl)-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one has a molecular weight of 367.36 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-ethoxy-4-(4-nitrophenyl)-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one is sourced from PubChem (CID 102090932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).