(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

C18H17NO6 — CID 2122162

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1noc(C)c1COC(=O)COc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C18H17NO6/c1-10-6-17(20)24-16-7-13(4-5-14(10)16)22-9-18(21)23-8-15-11(2)19-25-12(15)3/h4-7H,8-9H2,1-3H3
InChIKeyMYPJZNQRXXVXPT-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.83
Rot. Bonds5

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 2122162) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
PubChem CID2122162
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1noc(C)c1COC(=O)COc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C18H17NO6/c1-10-6-17(20)24-16-7-13(4-5-14(10)16)22-9-18(21)23-8-15-11(2)19-25-12(15)3/h4-7H,8-9H2,1-3H3
InChIKeyMYPJZNQRXXVXPT-UHFFFAOYSA-N
XLogP2.83
TPSA91.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (CID 2122162) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is Cc1noc(C)c1COC(=O)COc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is MYPJZNQRXXVXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6/c1-10-6-17(20)24-16-7-13(4-5-14(10)16)22-9-18(21)23-8-15-11(2)19-25-12(15)3/h4-7H,8-9H2,1-3H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 343.34 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 2122162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).