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

C22H20O7 — CID 7753487

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-formyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C=O)ccc1OCC(=O)OCc1cc(=O)oc2cc(C)c(C)cc12
InChIInChI=1S/C22H20O7/c1-13-6-17-16(9-21(24)29-19(17)7-14(13)2)11-28-22(25)12-27-18-5-4-15(10-23)8-20(18)26-3/h4-10H,11-12H2,1-3H3
InChIKeyJTKFQORMRVHNGE-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.35
Rot. Bonds7

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

(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-formyl-2-methoxyphenoxy)acetate (PubChem CID 7753487) has the molecular formula C22H20O7 and a molecular weight of 396.40 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-formyl-2-methoxyphenoxy)acetate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-formyl-2-methoxyphenoxy)acetate
PubChem CID7753487
Molecular FormulaC22H20O7
Molecular Weight396.40 g/mol
Exact Mass396.12
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-formyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C=O)ccc1OCC(=O)OCc1cc(=O)oc2cc(C)c(C)cc12
InChIInChI=1S/C22H20O7/c1-13-6-17-16(9-21(24)29-19(17)7-14(13)2)11-28-22(25)12-27-18-5-4-15(10-23)8-20(18)26-3/h4-10H,11-12H2,1-3H3
InChIKeyJTKFQORMRVHNGE-UHFFFAOYSA-N
XLogP3.35
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 7902820
3-methoxy-4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methoxy]benzaldehyde
CID 35796035
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 4996054
ethyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 968872
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate
CID 7561182
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
CID 5029758
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate
CID 8914762
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 7705430
(7-methoxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4857472
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558646
methyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 882523
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate
CID 3488878

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-formyl-2-methoxyphenoxy)acetate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-formyl-2-methoxyphenoxy)acetate (CID 7753487) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-formyl-2-methoxyphenoxy)acetate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-formyl-2-methoxyphenoxy)acetate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-formyl-2-methoxyphenoxy)acetate is COc1cc(C=O)ccc1OCC(=O)OCc1cc(=O)oc2cc(C)c(C)cc12.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-formyl-2-methoxyphenoxy)acetate?
The InChIKey is JTKFQORMRVHNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O7/c1-13-6-17-16(9-21(24)29-19(17)7-14(13)2)11-28-22(25)12-27-18-5-4-15(10-23)8-20(18)26-3/h4-10H,11-12H2,1-3H3.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-formyl-2-methoxyphenoxy)acetate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-formyl-2-methoxyphenoxy)acetate has a molecular weight of 396.40 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-formyl-2-methoxyphenoxy)acetate is sourced from PubChem (CID 7753487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).