2-(1,3-dioxoisoindol-2-yl)ethyl 6-methyl-4-oxochromene-2-carboxylate

C21H15NO6 — CID 27706048

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 6-methyl-4-oxochromene-2-carboxylate
SMILESCc1ccc2oc(C(=O)OCCN3C(=O)c4ccccc4C3=O)cc(=O)c2c1
InChIInChI=1S/C21H15NO6/c1-12-6-7-17-15(10-12)16(23)11-18(28-17)21(26)27-9-8-22-19(24)13-4-2-3-5-14(13)20(22)25/h2-7,10-11H,8-9H2,1H3
InChIKeyVWHDRBKIYZSXPM-UHFFFAOYSA-N
MW377.35 g/mol
LogP2.55
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)ethyl 6-methyl-4-oxochromene-2-carboxylate

2-(1,3-dioxoisoindol-2-yl)ethyl 6-methyl-4-oxochromene-2-carboxylate (PubChem CID 27706048) has the molecular formula C21H15NO6 and a molecular weight of 377.35 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 6-methyl-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 6-methyl-4-oxochromene-2-carboxylate
PubChem CID27706048
Molecular FormulaC21H15NO6
Molecular Weight377.35 g/mol
Exact Mass377.09
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 6-methyl-4-oxochromene-2-carboxylate
SMILESCc1ccc2oc(C(=O)OCCN3C(=O)c4ccccc4C3=O)cc(=O)c2c1
InChIInChI=1S/C21H15NO6/c1-12-6-7-17-15(10-12)16(23)11-18(28-17)21(26)27-9-8-22-19(24)13-4-2-3-5-14(13)20(22)25/h2-7,10-11H,8-9H2,1H3
InChIKeyVWHDRBKIYZSXPM-UHFFFAOYSA-N
XLogP2.55
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxoisoindol-2-yl)methyl 4-oxochromene-2-carboxylate
CID 7765330
2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethylbenzoate
CID 2544102
2-(3,5-dimethylphenoxy)ethyl 6-methyl-4-oxochromene-2-carboxylate
CID 8728614
methyl 6-methyl-4-oxochromene-2-carboxylate
CID 7021690
[2-(2-fluorophenyl)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729035
2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate
CID 7235473
2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 33271142
(4-carbamoylphenyl)methyl 6-methyl-4-oxochromene-2-carboxylate
CID 27190530
6-methyl-4-oxochromene-2-carboxylic acid
CID 688704
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate
CID 2604663
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-oxochromene-2-carboxylate
CID 7614760
[2-(butylamino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729302

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 6-methyl-4-oxochromene-2-carboxylate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 6-methyl-4-oxochromene-2-carboxylate (CID 27706048) is 2-(1,3-dioxoisoindol-2-yl)ethyl 6-methyl-4-oxochromene-2-carboxylate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 6-methyl-4-oxochromene-2-carboxylate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 6-methyl-4-oxochromene-2-carboxylate is Cc1ccc2oc(C(=O)OCCN3C(=O)c4ccccc4C3=O)cc(=O)c2c1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 6-methyl-4-oxochromene-2-carboxylate?
The InChIKey is VWHDRBKIYZSXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO6/c1-12-6-7-17-15(10-12)16(23)11-18(28-17)21(26)27-9-8-22-19(24)13-4-2-3-5-14(13)20(22)25/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 6-methyl-4-oxochromene-2-carboxylate?
2-(1,3-dioxoisoindol-2-yl)ethyl 6-methyl-4-oxochromene-2-carboxylate has a molecular weight of 377.35 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 6-methyl-4-oxochromene-2-carboxylate is sourced from PubChem (CID 27706048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).