(3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

C20H18O5 — CID 9097338

IUPAC(3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1ccc(OC(=O)COc2ccc3c(C)cc(=O)oc3c2)cc1C
InChIInChI=1S/C20H18O5/c1-12-4-5-16(8-13(12)2)24-20(22)11-23-15-6-7-17-14(3)9-19(21)25-18(17)10-15/h4-10H,11H2,1-3H3
InChIKeySJZYKQITLYWLSV-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.70
Rot. Bonds4

About (3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

(3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 9097338) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
PubChem CID9097338
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name(3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1ccc(OC(=O)COc2ccc3c(C)cc(=O)oc3c2)cc1C
InChIInChI=1S/C20H18O5/c1-12-4-5-16(8-13(12)2)24-20(22)11-23-15-6-7-17-14(3)9-19(21)25-18(17)10-15/h4-10H,11H2,1-3H3
InChIKeySJZYKQITLYWLSV-UHFFFAOYSA-N
XLogP3.70
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate
CID 7727595
(3,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 1112325
(4-methyl-2-oxochromen-7-yl) 2-(4-chlorophenoxy)acetate
CID 728525
(4-acetylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7741120
(4-phenylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7909541
(2,6-dimethoxyphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7934790
(4-methyl-2-oxochromen-7-yl) 2-[4-(3,5-dimethylphenoxy)phenoxy]acetate
CID 18870497
(4-methyl-2-oxochromen-7-yl) 2-(3-acetamidophenoxy)acetate
CID 18870058
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108
(2-amino-2-oxoethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844229
(8,9,10-trimethoxy-6-oxobenzo[c]chromen-3-yl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 19168767
(4-methyl-2-oxochromen-7-yl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate
CID 7961684

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of (3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (CID 9097338) is (3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for (3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for (3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is Cc1ccc(OC(=O)COc2ccc3c(C)cc(=O)oc3c2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is SJZYKQITLYWLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-12-4-5-16(8-13(12)2)24-20(22)11-23-15-6-7-17-14(3)9-19(21)25-18(17)10-15/h4-10H,11H2,1-3H3.
What are the key properties of (3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
(3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 338.36 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 9097338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).