(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate

C26H25NO7 — CID 3380190

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)ccc1OCc1c(C)noc1C
InChIInChI=1S/C26H25NO7/c1-14-6-8-20-19(11-24(28)33-25(20)15(14)2)12-32-26(29)18-7-9-22(23(10-18)30-5)31-13-21-16(3)27-34-17(21)4/h6-11H,12-13H2,1-5H3
InChIKeyMLIPYQOHYZGJOD-UHFFFAOYSA-N
MW463.49 g/mol
LogP4.96
Rot. Bonds7

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate (PubChem CID 3380190) has the molecular formula C26H25NO7 and a molecular weight of 463.49 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
PubChem CID3380190
Molecular FormulaC26H25NO7
Molecular Weight463.49 g/mol
Exact Mass463.16
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)ccc1OCc1c(C)noc1C
InChIInChI=1S/C26H25NO7/c1-14-6-8-20-19(11-24(28)33-25(20)15(14)2)12-32-26(29)18-7-9-22(23(10-18)30-5)31-13-21-16(3)27-34-17(21)4/h6-11H,12-13H2,1-5H3
InChIKeyMLIPYQOHYZGJOD-UHFFFAOYSA-N
XLogP4.96
TPSA101.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3620869
(2-fluorophenyl)methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 8524767
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
CID 5029758
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate
CID 7744728
[2-(4-fluorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 2637493
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 24518547
2-(4-methoxyphenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 5244662
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 8524743
(2-oxo-2-pyrrolidin-1-ylethyl) 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 2537717
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate
CID 25434663
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate
CID 4017961
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534826

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate (CID 3380190) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate is COc1cc(C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)ccc1OCc1c(C)noc1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
The InChIKey is MLIPYQOHYZGJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO7/c1-14-6-8-20-19(11-24(28)33-25(20)15(14)2)12-32-26(29)18-7-9-22(23(10-18)30-5)31-13-21-16(3)27-34-17(21)4/h6-11H,12-13H2,1-5H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate has a molecular weight of 463.49 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate is sourced from PubChem (CID 3380190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).