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

C24H23NO6 — CID 7983179

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C24H23NO6/c1-25(13-16-6-3-2-4-7-16)22(26)14-30-23(27)15-29-17-10-11-19-18-8-5-9-20(18)24(28)31-21(19)12-17/h2-4,6-7,10-12H,5,8-9,13-15H2,1H3
InChIKeyPMDORWABTLXZOR-UHFFFAOYSA-N
MW421.45 g/mol
LogP2.86
Rot. Bonds7

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

[2-[benzyl(methyl)amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate (PubChem CID 7983179) has the molecular formula C24H23NO6 and a molecular weight of 421.45 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
PubChem CID7983179
Molecular FormulaC24H23NO6
Molecular Weight421.45 g/mol
Exact Mass421.15
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C24H23NO6/c1-25(13-16-6-3-2-4-7-16)22(26)14-30-23(27)15-29-17-10-11-19-18-8-5-9-20(18)24(28)31-21(19)12-17/h2-4,6-7,10-12H,5,8-9,13-15H2,1H3
InChIKeyPMDORWABTLXZOR-UHFFFAOYSA-N
XLogP2.86
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055070
(2-naphthalen-2-yl-2-oxoethyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 2649504
N-methyl-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 31645387
3-[benzyl-[2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]acetyl]amino]propanamide
CID 154859716
methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055069
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7983137
(2-methoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 8778428
[2-(2-methylpropylamino)-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7983108
naphthalen-2-yl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7926793
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7983098
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7983182
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7983175

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate (CID 7983179) is [2-[benzyl(methyl)amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate is CN(Cc1ccccc1)C(=O)COC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate?
The InChIKey is PMDORWABTLXZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO6/c1-25(13-16-6-3-2-4-7-16)22(26)14-30-23(27)15-29-17-10-11-19-18-8-5-9-20(18)24(28)31-21(19)12-17/h2-4,6-7,10-12H,5,8-9,13-15H2,1H3.
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate?
[2-[benzyl(methyl)amino]-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 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate is sourced from PubChem (CID 7983179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).