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

C24H23NO6 — CID 25147838

IUPACmethyl 7-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate
SMILESCOC(=O)C1Cc2ccc(OCCc3nc(-c4cccc(C)c4)oc3C)cc2OC1=O
InChIInChI=1S/C24H23NO6/c1-14-5-4-6-17(11-14)22-25-20(15(2)30-22)9-10-29-18-8-7-16-12-19(23(26)28-3)24(27)31-21(16)13-18/h4-8,11,13,19H,9-10,12H2,1-3H3
InChIKeyDHWHGZTWBWPUBI-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.83
Rot. Bonds6

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

methyl 7-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate (PubChem CID 25147838) has the molecular formula C24H23NO6 and a molecular weight of 421.45 g/mol. Its IUPAC name is methyl 7-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate
PubChem CID25147838
Molecular FormulaC24H23NO6
Molecular Weight421.45 g/mol
Exact Mass421.15
IUPAC Namemethyl 7-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate
SMILESCOC(=O)C1Cc2ccc(OCCc3nc(-c4cccc(C)c4)oc3C)cc2OC1=O
InChIInChI=1S/C24H23NO6/c1-14-5-4-6-17(11-14)22-25-20(15(2)30-22)9-10-29-18-8-7-16-12-19(23(26)28-3)24(27)31-21(16)13-18/h4-8,11,13,19H,9-10,12H2,1-3H3
InChIKeyDHWHGZTWBWPUBI-UHFFFAOYSA-N
XLogP3.83
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.83
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-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate?
The IUPAC name of methyl 7-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate (CID 25147838) is methyl 7-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate.
What is the SMILES notation for methyl 7-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate?
The canonical SMILES for methyl 7-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate is COC(=O)C1Cc2ccc(OCCc3nc(-c4cccc(C)c4)oc3C)cc2OC1=O.
What is the InChIKey of methyl 7-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate?
The InChIKey is DHWHGZTWBWPUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO6/c1-14-5-4-6-17(11-14)22-25-20(15(2)30-22)9-10-29-18-8-7-16-12-19(23(26)28-3)24(27)31-21(16)13-18/h4-8,11,13,19H,9-10,12H2,1-3H3.
What are the key properties of methyl 7-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate?
methyl 7-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate is sourced from PubChem (CID 25147838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).