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

C20H18O5 — CID 7727595

IUPAC(4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)Oc2ccc3c(C)cc(=O)oc3c2)c1
InChIInChI=1S/C20H18O5/c1-12-6-13(2)8-16(7-12)23-11-20(22)24-15-4-5-17-14(3)9-19(21)25-18(17)10-15/h4-10H,11H2,1-3H3
InChIKeyBXCSEVMMRISVPQ-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.70
Rot. Bonds4

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

(4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate (PubChem CID 7727595) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate
PubChem CID7727595
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name(4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)Oc2ccc3c(C)cc(=O)oc3c2)c1
InChIInChI=1S/C20H18O5/c1-12-6-13(2)8-16(7-12)23-11-20(22)24-15-4-5-17-14(3)9-19(21)25-18(17)10-15/h4-10H,11H2,1-3H3
InChIKeyBXCSEVMMRISVPQ-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-[4-(3,5-dimethylphenoxy)phenoxy]acetate
CID 18870497
(3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9097338
(4-methyl-2-oxochromen-7-yl) 2-(4-chlorophenoxy)acetate
CID 728525
(3,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 1112325
(4-acetylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7741120
(4-phenylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7909541
(4-methyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
CID 3293400
(4-methyl-2-oxochromen-7-yl) 2-(3-acetamidophenoxy)acetate
CID 18870058
(2,6-dimethoxyphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7934790
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
(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 (4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate (CID 7727595) is (4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate is Cc1cc(C)cc(OCC(=O)Oc2ccc3c(C)cc(=O)oc3c2)c1.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate?
The InChIKey is BXCSEVMMRISVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-12-6-13(2)8-16(7-12)23-11-20(22)24-15-4-5-17-14(3)9-19(21)25-18(17)10-15/h4-10H,11H2,1-3H3.
What are the key properties of (4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate?
(4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate 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 (4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate is sourced from PubChem (CID 7727595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).