[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] pyrrolidin-1-ium-2-carboxylate

C24H24NO6+ — CID 3825117

IUPAC[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] pyrrolidin-1-ium-2-carboxylate
SMILESCc1oc2cc(OC(=O)C3CCC[NH2+]3)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H23NO6/c1-14-22(15-5-8-19-21(12-15)29-11-3-10-28-19)23(26)17-7-6-16(13-20(17)30-14)31-24(27)18-4-2-9-25-18/h5-8,12-13,18,25H,2-4,9-11H2,1H3/p+1
InChIKeyIIWUQMDYQWUJCW-UHFFFAOYSA-O
MW422.46 g/mol
LogP2.56
Rot. Bonds3

About [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] pyrrolidin-1-ium-2-carboxylate

[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] pyrrolidin-1-ium-2-carboxylate (PubChem CID 3825117) has the molecular formula C24H24NO6+ and a molecular weight of 422.46 g/mol. Its IUPAC name is [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] pyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Name[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] pyrrolidin-1-ium-2-carboxylate
PubChem CID3825117
Molecular FormulaC24H24NO6+
Molecular Weight422.46 g/mol
Exact Mass422.16
IUPAC Name[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] pyrrolidin-1-ium-2-carboxylate
SMILESCc1oc2cc(OC(=O)C3CCC[NH2+]3)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H23NO6/c1-14-22(15-5-8-19-21(12-15)29-11-3-10-28-19)23(26)17-7-6-16(13-20(17)30-14)31-24(27)18-4-2-9-25-18/h5-8,12-13,18,25H,2-4,9-11H2,1H3/p+1
InChIKeyIIWUQMDYQWUJCW-UHFFFAOYSA-O
XLogP2.56
TPSA91.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] pyrrolidin-1-ium-2-carboxylate?
The IUPAC name of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] pyrrolidin-1-ium-2-carboxylate (CID 3825117) is [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] pyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] pyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] pyrrolidin-1-ium-2-carboxylate is Cc1oc2cc(OC(=O)C3CCC[NH2+]3)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2.
What is the InChIKey of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] pyrrolidin-1-ium-2-carboxylate?
The InChIKey is IIWUQMDYQWUJCW-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23NO6/c1-14-22(15-5-8-19-21(12-15)29-11-3-10-28-19)23(26)17-7-6-16(13-20(17)30-14)31-24(27)18-4-2-9-25-18/h5-8,12-13,18,25H,2-4,9-11H2,1H3/p+1.
What are the key properties of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] pyrrolidin-1-ium-2-carboxylate?
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] pyrrolidin-1-ium-2-carboxylate has a molecular weight of 422.46 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] pyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 3825117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).