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

C24H23NO6 — CID 7983182

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
SMILESCc1cccc(NC(=O)COC(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)c1C
InChIInChI=1S/C24H23NO6/c1-14-5-3-8-20(15(14)2)25-22(26)12-30-23(27)13-29-16-9-10-18-17-6-4-7-19(17)24(28)31-21(18)11-16/h3,5,8-11H,4,6-7,12-13H2,1-2H3,(H,25,26)
InChIKeyPMQDBUWAHZUABC-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.46
Rot. Bonds6

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

[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate (PubChem CID 7983182) has the molecular formula C24H23NO6 and a molecular weight of 421.45 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
PubChem CID7983182
Molecular FormulaC24H23NO6
Molecular Weight421.45 g/mol
Exact Mass421.15
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
SMILESCc1cccc(NC(=O)COC(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)c1C
InChIInChI=1S/C24H23NO6/c1-14-5-3-8-20(15(14)2)25-22(26)12-30-23(27)13-29-16-9-10-18-17-6-4-7-19(17)24(28)31-21(18)11-16/h3,5,8-11H,4,6-7,12-13H2,1-2H3,(H,25,26)
InChIKeyPMQDBUWAHZUABC-UHFFFAOYSA-N
XLogP3.46
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 4801499
[2-(2-methylpropylamino)-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7983108
ethyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055070
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7983098
N-(5-fluoro-2-methylphenyl)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide
CID 7774634
methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055069
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 8809411
(2-naphthalen-2-yl-2-oxoethyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 2649504
(2,6-dimethoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7698711
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7983152
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7983179
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 8915200

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate (CID 7983182) is [2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate is Cc1cccc(NC(=O)COC(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate?
The InChIKey is PMQDBUWAHZUABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO6/c1-14-5-3-8-20(15(14)2)25-22(26)12-30-23(27)13-29-16-9-10-18-17-6-4-7-19(17)24(28)31-21(18)11-16/h3,5,8-11H,4,6-7,12-13H2,1-2H3,(H,25,26).
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate?
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate has a molecular weight of 421.45 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate is sourced from PubChem (CID 7983182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).