(7-ethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate

C22H22O5 — CID 8911848

IUPAC(7-ethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate
SMILESCCc1ccc2c(COC(=O)COc3cc(C)cc(C)c3)cc(=O)oc2c1
InChIInChI=1S/C22H22O5/c1-4-16-5-6-19-17(11-21(23)27-20(19)10-16)12-26-22(24)13-25-18-8-14(2)7-15(3)9-18/h5-11H,4,12-13H2,1-3H3
InChIKeyKXVKSZXDLBFEHG-UHFFFAOYSA-N
MW366.41 g/mol
LogP4.09
Rot. Bonds6

About (7-ethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate

(7-ethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate (PubChem CID 8911848) 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 2-(3,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name(7-ethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate
PubChem CID8911848
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Name(7-ethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate
SMILESCCc1ccc2c(COC(=O)COc3cc(C)cc(C)c3)cc(=O)oc2c1
InChIInChI=1S/C22H22O5/c1-4-16-5-6-19-17(11-21(23)27-20(19)10-16)12-26-22(24)13-25-18-8-14(2)7-15(3)9-18/h5-11H,4,12-13H2,1-3H3
InChIKeyKXVKSZXDLBFEHG-UHFFFAOYSA-N
XLogP4.09
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.09
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 2-(3-chlorophenoxy)acetate
CID 7803829
(7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 9139517
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate
CID 7853741
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate
CID 7853760
(7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methoxyphenoxy)propanoate
CID 46789081
(7-methoxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4857472
(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-methyl-2-oxochromen-4-yl)methyl 2-(2-ethoxyphenoxy)acetate
CID 7844520
(7-methyl-2-oxochromen-4-yl)methyl 2-(3-acetylphenoxy)acetate
CID 7902974
(7-ethyl-2-oxochromen-4-yl)methyl 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 9328528
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 2-(3,5-dimethylphenoxy)acetate?
The IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate (CID 8911848) is (7-ethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate.
What is the SMILES notation for (7-ethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate?
The canonical SMILES for (7-ethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate is CCc1ccc2c(COC(=O)COc3cc(C)cc(C)c3)cc(=O)oc2c1.
What is the InChIKey of (7-ethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate?
The InChIKey is KXVKSZXDLBFEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5/c1-4-16-5-6-19-17(11-21(23)27-20(19)10-16)12-26-22(24)13-25-18-8-14(2)7-15(3)9-18/h5-11H,4,12-13H2,1-3H3.
What are the key properties of (7-ethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate?
(7-ethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate has a molecular weight of 366.41 g/mol, XLogP of 4.09, 6 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 2-(3,5-dimethylphenoxy)acetate is sourced from PubChem (CID 8911848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).