methyl 7-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate

C23H20FNO6 — CID 25147839

IUPACmethyl 7-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate
SMILESCOC(=O)C1Cc2ccc(OCCc3nc(-c4ccc(F)cc4)oc3C)cc2OC1=O
InChIInChI=1S/C23H20FNO6/c1-13-19(25-21(30-13)14-3-6-16(24)7-4-14)9-10-29-17-8-5-15-11-18(22(26)28-2)23(27)31-20(15)12-17/h3-8,12,18H,9-11H2,1-2H3
InChIKeyVDSIAIRHKAVLDN-UHFFFAOYSA-N
MW425.41 g/mol
LogP3.66
Rot. Bonds6

About methyl 7-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate

methyl 7-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate (PubChem CID 25147839) has the molecular formula C23H20FNO6 and a molecular weight of 425.41 g/mol. Its IUPAC name is methyl 7-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate
PubChem CID25147839
Molecular FormulaC23H20FNO6
Molecular Weight425.41 g/mol
Exact Mass425.13
IUPAC Namemethyl 7-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate
SMILESCOC(=O)C1Cc2ccc(OCCc3nc(-c4ccc(F)cc4)oc3C)cc2OC1=O
InChIInChI=1S/C23H20FNO6/c1-13-19(25-21(30-13)14-3-6-16(24)7-4-14)9-10-29-17-8-5-15-11-18(22(26)28-2)23(27)31-20(15)12-17/h3-8,12,18H,9-11H2,1-2H3
InChIKeyVDSIAIRHKAVLDN-UHFFFAOYSA-N
XLogP3.66
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate?
The IUPAC name of methyl 7-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate (CID 25147839) is methyl 7-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate.
What is the SMILES notation for methyl 7-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate?
The canonical SMILES for methyl 7-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate is COC(=O)C1Cc2ccc(OCCc3nc(-c4ccc(F)cc4)oc3C)cc2OC1=O.
What is the InChIKey of methyl 7-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate?
The InChIKey is VDSIAIRHKAVLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO6/c1-13-19(25-21(30-13)14-3-6-16(24)7-4-14)9-10-29-17-8-5-15-11-18(22(26)28-2)23(27)31-20(15)12-17/h3-8,12,18H,9-11H2,1-2H3.
What are the key properties of methyl 7-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate?
methyl 7-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate has a molecular weight of 425.41 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate is sourced from PubChem (CID 25147839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).