(7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate

C22H22O5 — CID 9139517

IUPAC(7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate
SMILESCCc1ccc2c(COC(=O)CCOc3ccc(C)cc3)cc(=O)oc2c1
InChIInChI=1S/C22H22O5/c1-3-16-6-9-19-17(13-22(24)27-20(19)12-16)14-26-21(23)10-11-25-18-7-4-15(2)5-8-18/h4-9,12-13H,3,10-11,14H2,1-2H3
InChIKeyDVQRMXPUKJZWEM-UHFFFAOYSA-N
MW366.41 g/mol
LogP4.18
Rot. Bonds7

About (7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate

(7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate (PubChem CID 9139517) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is (7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate.

Molecular Properties

Compound Name(7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate
PubChem CID9139517
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Name(7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate
SMILESCCc1ccc2c(COC(=O)CCOc3ccc(C)cc3)cc(=O)oc2c1
InChIInChI=1S/C22H22O5/c1-3-16-6-9-19-17(13-22(24)27-20(19)12-16)14-26-21(23)10-11-25-18-7-4-15(2)5-8-18/h4-9,12-13H,3,10-11,14H2,1-2H3
InChIKeyDVQRMXPUKJZWEM-UHFFFAOYSA-N
XLogP4.18
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methoxyphenoxy)propanoate
CID 46789081
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 7840609
(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
(7-ethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate
CID 8911848
(7-ethyl-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947250
(7-ethyl-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)acetate
CID 7803829
(7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 8014134
(7-ethyl-2-oxochromen-4-yl)methyl 2,5-dimethylthiophene-3-carboxylate
CID 8878180
(7-ethyl-2-oxochromen-4-yl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727060
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
(7-ethyl-2-oxochromen-4-yl)methyl 3-(difluoromethoxy)benzoate
CID 7985274

Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate?
The IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate (CID 9139517) is (7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate.
What is the SMILES notation for (7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate?
The canonical SMILES for (7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate is CCc1ccc2c(COC(=O)CCOc3ccc(C)cc3)cc(=O)oc2c1.
What is the InChIKey of (7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate?
The InChIKey is DVQRMXPUKJZWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5/c1-3-16-6-9-19-17(13-22(24)27-20(19)12-16)14-26-21(23)10-11-25-18-7-4-15(2)5-8-18/h4-9,12-13H,3,10-11,14H2,1-2H3.
What are the key properties of (7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate?
(7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate has a molecular weight of 366.41 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate is sourced from PubChem (CID 9139517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).