(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate

C22H22O5 — CID 7840609

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate
SMILESCc1ccc(OCCC(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)cc1
InChIInChI=1S/C22H22O5/c1-14-4-6-18(7-5-14)25-9-8-21(23)26-13-17-12-22(24)27-20-11-16(3)15(2)10-19(17)20/h4-7,10-12H,8-9,13H2,1-3H3
InChIKeyQILKBOJLGCWPQU-UHFFFAOYSA-N
MW366.41 g/mol
LogP4.23
Rot. Bonds6

About (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate

(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate (PubChem CID 7840609) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate
PubChem CID7840609
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate
SMILESCc1ccc(OCCC(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)cc1
InChIInChI=1S/C22H22O5/c1-14-4-6-18(7-5-14)25-9-8-21(23)26-13-17-12-22(24)27-20-11-16(3)15(2)10-19(17)20/h4-7,10-12H,8-9,13H2,1-3H3
InChIKeyQILKBOJLGCWPQU-UHFFFAOYSA-N
XLogP4.23
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 ≤ 54.23
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 3-(4-methylphenoxy)propanoate
CID 9139517
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 2558778
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 7705430
(7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methoxyphenoxy)propanoate
CID 46789081
6,7-dimethyl-4-[[2-(4-methylphenoxy)ethylamino]methyl]chromen-2-one
CID 9256827
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenyl)acetate
CID 8527160
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate
CID 18280215
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate
CID 7561182
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate
CID 7795348
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602836
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate
CID 8914762
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenoxy)acetate
CID 8922777

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate (CID 7840609) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate is Cc1ccc(OCCC(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)cc1.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate?
The InChIKey is QILKBOJLGCWPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5/c1-14-4-6-18(7-5-14)25-9-8-21(23)26-13-17-12-22(24)27-20-11-16(3)15(2)10-19(17)20/h4-7,10-12H,8-9,13H2,1-3H3.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate has a molecular weight of 366.41 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate is sourced from PubChem (CID 7840609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).