(7-methyl-2-oxochromen-4-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate

C24H21NO7 — CID 4856539

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc2c(COC(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)cc(=O)oc2c1
InChIInChI=1S/C24H21NO7/c1-14-2-4-18-16(10-23(27)32-20(18)8-14)13-31-24(28)15-9-22(26)25(12-15)17-3-5-19-21(11-17)30-7-6-29-19/h2-5,8,10-11,15H,6-7,9,12-13H2,1H3
InChIKeyWXPNAWAKHBCPJH-UHFFFAOYSA-N
MW435.43 g/mol
LogP2.97
Rot. Bonds4

About (7-methyl-2-oxochromen-4-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate

(7-methyl-2-oxochromen-4-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 4856539) has the molecular formula C24H21NO7 and a molecular weight of 435.43 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
PubChem CID4856539
Molecular FormulaC24H21NO7
Molecular Weight435.43 g/mol
Exact Mass435.13
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc2c(COC(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)cc(=O)oc2c1
InChIInChI=1S/C24H21NO7/c1-14-2-4-18-16(10-23(27)32-20(18)8-14)13-31-24(28)15-9-22(26)25(12-15)17-3-5-19-21(11-17)30-7-6-29-19/h2-5,8,10-11,15H,6-7,9,12-13H2,1H3
InChIKeyWXPNAWAKHBCPJH-UHFFFAOYSA-N
XLogP2.97
TPSA95.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate (CID 4856539) is (7-methyl-2-oxochromen-4-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc2c(COC(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is WXPNAWAKHBCPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO7/c1-14-2-4-18-16(10-23(27)32-20(18)8-14)13-31-24(28)15-9-22(26)25(12-15)17-3-5-19-21(11-17)30-7-6-29-19/h2-5,8,10-11,15H,6-7,9,12-13H2,1H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
(7-methyl-2-oxochromen-4-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 435.43 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 4856539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).