(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate

C22H22O6 — CID 5029758

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
SMILESCOc1cc(C)ccc1OCC(=O)OCc1cc(=O)oc2c(C)c(C)ccc12
InChIInChI=1S/C22H22O6/c1-13-5-8-18(19(9-13)25-4)26-12-21(24)27-11-16-10-20(23)28-22-15(3)14(2)6-7-17(16)22/h5-10H,11-12H2,1-4H3
InChIKeyBWHWKLZZFVOJLD-UHFFFAOYSA-N
MW382.41 g/mol
LogP3.85
Rot. Bonds6

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate (PubChem CID 5029758) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
PubChem CID5029758
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
SMILESCOc1cc(C)ccc1OCC(=O)OCc1cc(=O)oc2c(C)c(C)ccc12
InChIInChI=1S/C22H22O6/c1-13-5-8-18(19(9-13)25-4)26-12-21(24)27-11-16-10-20(23)28-22-15(3)14(2)6-7-17(16)22/h5-10H,11-12H2,1-4H3
InChIKeyBWHWKLZZFVOJLD-UHFFFAOYSA-N
XLogP3.85
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.85
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

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate
CID 29394573
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534826
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 3380190
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3365657
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 7902820
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenoxy)acetate
CID 8874303
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(2-ethoxyphenoxy)butanoate
CID 7147642
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 7753487
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-ethoxyphenoxy)acetate
CID 7844520
propyl 2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetate
CID 2271747
benzyl 2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 974991
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate
CID 41279511

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate (CID 5029758) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate is COc1cc(C)ccc1OCC(=O)OCc1cc(=O)oc2c(C)c(C)ccc12.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate?
The InChIKey is BWHWKLZZFVOJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6/c1-13-5-8-18(19(9-13)25-4)26-12-21(24)27-11-16-10-20(23)28-22-15(3)14(2)6-7-17(16)22/h5-10H,11-12H2,1-4H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate has a molecular weight of 382.41 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate is sourced from PubChem (CID 5029758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).