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

C21H20O5 — CID 7705430

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)cc1
InChIInChI=1S/C21H20O5/c1-13-8-18-16(11-21(23)26-19(18)9-14(13)2)12-25-20(22)10-15-4-6-17(24-3)7-5-15/h4-9,11H,10,12H2,1-3H3
InChIKeyPLJPBDBNLXGHJQ-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.70
Rot. Bonds5

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

(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate (PubChem CID 7705430) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
PubChem CID7705430
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)cc1
InChIInChI=1S/C21H20O5/c1-13-8-18-16(11-21(23)26-19(18)9-14(13)2)12-25-20(22)10-15-4-6-17(24-3)7-5-15/h4-9,11H,10,12H2,1-3H3
InChIKeyPLJPBDBNLXGHJQ-UHFFFAOYSA-N
XLogP3.70
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.70
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

(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenyl)acetate
CID 8527160
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 8011779
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate
CID 7561182
(6,7-dimethyl-2-oxochromen-4-yl)methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186889
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate
CID 7861892
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 7840609
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate
CID 8013797
(6,7-dimethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 8014150
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-methoxybenzoyl)amino]acetate
CID 8788122
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate
CID 7795348
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55928619
(7-methoxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4857472

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate (CID 7705430) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)cc1.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate?
The InChIKey is PLJPBDBNLXGHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-13-8-18-16(11-21(23)26-19(18)9-14(13)2)12-25-20(22)10-15-4-6-17(24-3)7-5-15/h4-9,11H,10,12H2,1-3H3.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate has a molecular weight of 352.39 g/mol, XLogP of 3.70, 5 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 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 7705430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).