(7-ethyl-2-oxochromen-4-yl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

C22H19NO6 — CID 8727060

IUPAC(7-ethyl-2-oxochromen-4-yl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCCc1ccc2c(COC(=O)CCn3c(=O)oc4ccccc43)cc(=O)oc2c1
InChIInChI=1S/C22H19NO6/c1-2-14-7-8-16-15(12-21(25)28-19(16)11-14)13-27-20(24)9-10-23-17-5-3-4-6-18(17)29-22(23)26/h3-8,11-12H,2,9-10,13H2,1H3
InChIKeySXOFYKDSPVZEBE-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.40
Rot. Bonds6

About (7-ethyl-2-oxochromen-4-yl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

(7-ethyl-2-oxochromen-4-yl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 8727060) has the molecular formula C22H19NO6 and a molecular weight of 393.40 g/mol. Its IUPAC name is (7-ethyl-2-oxochromen-4-yl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name(7-ethyl-2-oxochromen-4-yl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID8727060
Molecular FormulaC22H19NO6
Molecular Weight393.40 g/mol
Exact Mass393.12
IUPAC Name(7-ethyl-2-oxochromen-4-yl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCCc1ccc2c(COC(=O)CCn3c(=O)oc4ccccc43)cc(=O)oc2c1
InChIInChI=1S/C22H19NO6/c1-2-14-7-8-16-15(12-21(25)28-19(16)11-14)13-27-20(24)9-10-23-17-5-3-4-6-18(17)29-22(23)26/h3-8,11-12H,2,9-10,13H2,1H3
InChIKeySXOFYKDSPVZEBE-UHFFFAOYSA-N
XLogP3.40
TPSA91.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7-hydroxy-2-oxochromen-4-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 7791072
(7-bromo-2-oxochromen-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 55310867
(7-ethyl-2-oxochromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate
CID 18228106
(7-ethyl-2-oxochromen-4-yl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 55375258
(4-bromophenyl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8725724
(7-ethyl-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947250
(7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 9139517
(7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methoxyphenoxy)propanoate
CID 46789081
(7-ethyl-2-oxochromen-4-yl)methyl 2-(1H-indol-3-yl)acetate
CID 7960202
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
(7-ethyl-2-oxochromen-4-yl)methyl 2-[(S)-methylsulfinyl]benzoate
CID 11926980
(7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 8014134

Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 8727060) is (7-ethyl-2-oxochromen-4-yl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for (7-ethyl-2-oxochromen-4-yl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for (7-ethyl-2-oxochromen-4-yl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is CCc1ccc2c(COC(=O)CCn3c(=O)oc4ccccc43)cc(=O)oc2c1.
What is the InChIKey of (7-ethyl-2-oxochromen-4-yl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is SXOFYKDSPVZEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO6/c1-2-14-7-8-16-15(12-21(25)28-19(16)11-14)13-27-20(24)9-10-23-17-5-3-4-6-18(17)29-22(23)26/h3-8,11-12H,2,9-10,13H2,1H3.
What are the key properties of (7-ethyl-2-oxochromen-4-yl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
(7-ethyl-2-oxochromen-4-yl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 393.40 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2-oxochromen-4-yl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 8727060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).