(2,6-dimethoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate

C22H20O7 — CID 7698711

IUPAC(2,6-dimethoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
SMILESCOc1cccc(OC)c1OC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C22H20O7/c1-25-17-7-4-8-18(26-2)21(17)29-20(23)12-27-13-9-10-15-14-5-3-6-16(14)22(24)28-19(15)11-13/h4,7-11H,3,5-6,12H2,1-2H3
InChIKeyJSBRWZLPOGGKNN-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.28
Rot. Bonds6

About (2,6-dimethoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate

(2,6-dimethoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate (PubChem CID 7698711) has the molecular formula C22H20O7 and a molecular weight of 396.40 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate.

Molecular Properties

Compound Name(2,6-dimethoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
PubChem CID7698711
Molecular FormulaC22H20O7
Molecular Weight396.40 g/mol
Exact Mass396.12
IUPAC Name(2,6-dimethoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
SMILESCOc1cccc(OC)c1OC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C22H20O7/c1-25-17-7-4-8-18(26-2)21(17)29-20(23)12-27-13-9-10-15-14-5-3-6-16(14)22(24)28-19(15)11-13/h4,7-11H,3,5-6,12H2,1-2H3
InChIKeyJSBRWZLPOGGKNN-UHFFFAOYSA-N
XLogP3.28
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 8778428
methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055069
naphthalen-2-yl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7926793
(2,6-dimethoxyphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7934790
ethyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055070
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2290973
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 1304018
3-[2-(4-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 4617441
cyclohexyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2222389
7-[2-(4-methylphenyl)-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 777549
(2-naphthalen-2-yl-2-oxoethyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 2649504
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7983098

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate?
The IUPAC name of (2,6-dimethoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate (CID 7698711) is (2,6-dimethoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate.
What is the SMILES notation for (2,6-dimethoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate?
The canonical SMILES for (2,6-dimethoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate is COc1cccc(OC)c1OC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3.
What is the InChIKey of (2,6-dimethoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate?
The InChIKey is JSBRWZLPOGGKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O7/c1-25-17-7-4-8-18(26-2)21(17)29-20(23)12-27-13-9-10-15-14-5-3-6-16(14)22(24)28-19(15)11-13/h4,7-11H,3,5-6,12H2,1-2H3.
What are the key properties of (2,6-dimethoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate?
(2,6-dimethoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate has a molecular weight of 396.40 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate is sourced from PubChem (CID 7698711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).