(2S,3R)-7-ethoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one

C23H19NO5 — CID 46704186

IUPAC(2S,3R)-7-ethoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one
SMILESCCOc1ccc2c(c1)O[C@H](c1cccc([N+](=O)[O-])c1)[C@@H](c1ccccc1)C2=O
InChIInChI=1S/C23H19NO5/c1-2-28-18-11-12-19-20(14-18)29-23(16-9-6-10-17(13-16)24(26)27)21(22(19)25)15-7-4-3-5-8-15/h3-14,21,23H,2H2,1H3/t21-,23+/m0/s1
InChIKeyQZMUBRYEMQHARZ-JTHBVZDNSA-N
MW389.41 g/mol
LogP5.09
Rot. Bonds5

About (2S,3R)-7-ethoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one

(2S,3R)-7-ethoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one (PubChem CID 46704186) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is (2S,3R)-7-ethoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S,3R)-7-ethoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one
PubChem CID46704186
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Name(2S,3R)-7-ethoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one
SMILESCCOc1ccc2c(c1)O[C@H](c1cccc([N+](=O)[O-])c1)[C@@H](c1ccccc1)C2=O
InChIInChI=1S/C23H19NO5/c1-2-28-18-11-12-19-20(14-18)29-23(16-9-6-10-17(13-16)24(26)27)21(22(19)25)15-7-4-3-5-8-15/h3-14,21,23H,2H2,1H3/t21-,23+/m0/s1
InChIKeyQZMUBRYEMQHARZ-JTHBVZDNSA-N
XLogP5.09
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.41
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-7-ethoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one?
The IUPAC name of (2S,3R)-7-ethoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one (CID 46704186) is (2S,3R)-7-ethoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S,3R)-7-ethoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S,3R)-7-ethoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one is CCOc1ccc2c(c1)O[C@H](c1cccc([N+](=O)[O-])c1)[C@@H](c1ccccc1)C2=O.
What is the InChIKey of (2S,3R)-7-ethoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one?
The InChIKey is QZMUBRYEMQHARZ-JTHBVZDNSA-N. The full InChI is InChI=1S/C23H19NO5/c1-2-28-18-11-12-19-20(14-18)29-23(16-9-6-10-17(13-16)24(26)27)21(22(19)25)15-7-4-3-5-8-15/h3-14,21,23H,2H2,1H3/t21-,23+/m0/s1.
What are the key properties of (2S,3R)-7-ethoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one?
(2S,3R)-7-ethoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one has a molecular weight of 389.41 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-7-ethoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 46704186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).