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

C22H22O6 — CID 18228106

IUPAC(7-ethyl-2-oxochromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate
SMILESCCc1ccc2c(COC(=O)CCOc3ccccc3OC)cc(=O)oc2c1
InChIInChI=1S/C22H22O6/c1-3-15-8-9-17-16(13-22(24)28-20(17)12-15)14-27-21(23)10-11-26-19-7-5-4-6-18(19)25-2/h4-9,12-13H,3,10-11,14H2,1-2H3
InChIKeyXOGWHQQMSBOBAD-UHFFFAOYSA-N
MW382.41 g/mol
LogP3.88
Rot. Bonds8

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

(7-ethyl-2-oxochromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate (PubChem CID 18228106) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is (7-ethyl-2-oxochromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate.

Molecular Properties

Compound Name(7-ethyl-2-oxochromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate
PubChem CID18228106
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name(7-ethyl-2-oxochromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate
SMILESCCc1ccc2c(COC(=O)CCOc3ccccc3OC)cc(=O)oc2c1
InChIInChI=1S/C22H22O6/c1-3-15-8-9-17-16(13-22(24)28-20(17)12-15)14-27-21(23)10-11-26-19-7-5-4-6-18(19)25-2/h4-9,12-13H,3,10-11,14H2,1-2H3
InChIKeyXOGWHQQMSBOBAD-UHFFFAOYSA-N
XLogP3.88
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
(7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 9139517
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate
CID 18280215
(7-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate
CID 8753682
(7-ethyl-2-oxochromen-4-yl)methyl 2-(5-chloro-2-methoxyphenyl)acetate
CID 8615722
(7-ethyl-2-oxochromen-4-yl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727060
(7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate
CID 8702528
(7-ethyl-2-oxochromen-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966052
(7-ethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate
CID 8911848
4-[(2-chlorophenoxy)methyl]-7-ethylchromen-2-one
CID 7815926
(7-ethyl-2-oxochromen-4-yl)methyl 2-(1H-indol-3-yl)acetate
CID 7960202
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844

Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate?
The IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate (CID 18228106) is (7-ethyl-2-oxochromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate.
What is the SMILES notation for (7-ethyl-2-oxochromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate?
The canonical SMILES for (7-ethyl-2-oxochromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate is CCc1ccc2c(COC(=O)CCOc3ccccc3OC)cc(=O)oc2c1.
What is the InChIKey of (7-ethyl-2-oxochromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate?
The InChIKey is XOGWHQQMSBOBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6/c1-3-15-8-9-17-16(13-22(24)28-20(17)12-15)14-27-21(23)10-11-26-19-7-5-4-6-18(19)25-2/h4-9,12-13H,3,10-11,14H2,1-2H3.
What are the key properties of (7-ethyl-2-oxochromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate?
(7-ethyl-2-oxochromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate has a molecular weight of 382.41 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2-oxochromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate is sourced from PubChem (CID 18228106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).