(7-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate

C17H15NO5 — CID 2539745

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1ccc2c(COC(=O)c3c(C)noc3C)cc(=O)oc2c1
InChIInChI=1S/C17H15NO5/c1-9-4-5-13-12(7-15(19)22-14(13)6-9)8-21-17(20)16-10(2)18-23-11(16)3/h4-7H,8H2,1-3H3
InChIKeySGYGBNATZSXGQT-UHFFFAOYSA-N
MW313.31 g/mol
LogP3.06
Rot. Bonds3

About (7-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate

(7-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 2539745) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID2539745
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1ccc2c(COC(=O)c3c(C)noc3C)cc(=O)oc2c1
InChIInChI=1S/C17H15NO5/c1-9-4-5-13-12(7-15(19)22-14(13)6-9)8-21-17(20)16-10(2)18-23-11(16)3/h4-7H,8H2,1-3H3
InChIKeySGYGBNATZSXGQT-UHFFFAOYSA-N
XLogP3.06
TPSA82.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 2539745) is (7-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1ccc2c(COC(=O)c3c(C)noc3C)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is SGYGBNATZSXGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-9-4-5-13-12(7-15(19)22-14(13)6-9)8-21-17(20)16-10(2)18-23-11(16)3/h4-7H,8H2,1-3H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate?
(7-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 313.31 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2539745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).