(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenyl)acetate

C22H22O4 — CID 8527160

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenyl)acetate
SMILESCc1ccc(CC(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)cc1C
InChIInChI=1S/C22H22O4/c1-13-5-6-17(7-14(13)2)10-21(23)25-12-18-11-22(24)26-20-9-16(4)15(3)8-19(18)20/h5-9,11H,10,12H2,1-4H3
InChIKeyDVWCWTXXQDSUCM-UHFFFAOYSA-N
MW350.41 g/mol
LogP4.31
Rot. Bonds4

About (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenyl)acetate

(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenyl)acetate (PubChem CID 8527160) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenyl)acetate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenyl)acetate
PubChem CID8527160
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenyl)acetate
SMILESCc1ccc(CC(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)cc1C
InChIInChI=1S/C22H22O4/c1-13-5-6-17(7-14(13)2)10-21(23)25-12-18-11-22(24)26-20-9-16(4)15(3)8-19(18)20/h5-9,11H,10,12H2,1-4H3
InChIKeyDVWCWTXXQDSUCM-UHFFFAOYSA-N
XLogP4.31
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 7705430
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate
CID 8013797
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(3,4-dimethylphenyl)acetate
CID 7904603
(6,7-dimethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 8014150
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate
CID 7795348
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 7840609
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenoxy)acetate
CID 8922777
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 7382063
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 2558778
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate
CID 7864171
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602836

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenyl)acetate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenyl)acetate (CID 8527160) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenyl)acetate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenyl)acetate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenyl)acetate is Cc1ccc(CC(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)cc1C.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenyl)acetate?
The InChIKey is DVWCWTXXQDSUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-13-5-6-17(7-14(13)2)10-21(23)25-12-18-11-22(24)26-20-9-16(4)15(3)8-19(18)20/h5-9,11H,10,12H2,1-4H3.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenyl)acetate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenyl)acetate has a molecular weight of 350.41 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenyl)acetate is sourced from PubChem (CID 8527160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).