methyl 7-[2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxochromene-3-carboxylate

C23H18N2O8 — CID 25149128

IUPACmethyl 7-[2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxochromene-3-carboxylate
SMILESCOC(=O)c1cc2ccc(OCCc3nc(-c4cccc([N+](=O)[O-])c4)oc3C)cc2oc1=O
InChIInChI=1S/C23H18N2O8/c1-13-19(24-21(32-13)15-4-3-5-16(10-15)25(28)29)8-9-31-17-7-6-14-11-18(22(26)30-2)23(27)33-20(14)12-17/h3-7,10-12H,8-9H2,1-2H3
InChIKeyYLDFFMCYPPMSHA-UHFFFAOYSA-N
MW450.40 g/mol
LogP4.07
Rot. Bonds7

About methyl 7-[2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxochromene-3-carboxylate

methyl 7-[2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxochromene-3-carboxylate (PubChem CID 25149128) has the molecular formula C23H18N2O8 and a molecular weight of 450.40 g/mol. Its IUPAC name is methyl 7-[2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxochromene-3-carboxylate
PubChem CID25149128
Molecular FormulaC23H18N2O8
Molecular Weight450.40 g/mol
Exact Mass450.11
IUPAC Namemethyl 7-[2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxochromene-3-carboxylate
SMILESCOC(=O)c1cc2ccc(OCCc3nc(-c4cccc([N+](=O)[O-])c4)oc3C)cc2oc1=O
InChIInChI=1S/C23H18N2O8/c1-13-19(24-21(32-13)15-4-3-5-16(10-15)25(28)29)8-9-31-17-7-6-14-11-18(22(26)30-2)23(27)33-20(14)12-17/h3-7,10-12H,8-9H2,1-2H3
InChIKeyYLDFFMCYPPMSHA-UHFFFAOYSA-N
XLogP4.07
TPSA134.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxochromene-3-carboxylate?
The IUPAC name of methyl 7-[2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxochromene-3-carboxylate (CID 25149128) is methyl 7-[2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxochromene-3-carboxylate.
What is the SMILES notation for methyl 7-[2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxochromene-3-carboxylate?
The canonical SMILES for methyl 7-[2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxochromene-3-carboxylate is COC(=O)c1cc2ccc(OCCc3nc(-c4cccc([N+](=O)[O-])c4)oc3C)cc2oc1=O.
What is the InChIKey of methyl 7-[2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxochromene-3-carboxylate?
The InChIKey is YLDFFMCYPPMSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O8/c1-13-19(24-21(32-13)15-4-3-5-16(10-15)25(28)29)8-9-31-17-7-6-14-11-18(22(26)30-2)23(27)33-20(14)12-17/h3-7,10-12H,8-9H2,1-2H3.
What are the key properties of methyl 7-[2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxochromene-3-carboxylate?
methyl 7-[2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxochromene-3-carboxylate has a molecular weight of 450.40 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxochromene-3-carboxylate is sourced from PubChem (CID 25149128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).