1-[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid

C24H25NO6 — CID 3824446

IUPAC1-[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(CC(=O)N2CCCC2C(=O)O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4
InChIInChI=1S/C24H25NO6/c1-12-15-10-17-14-6-3-4-8-19(14)30-22(17)13(2)21(15)31-24(29)16(12)11-20(26)25-9-5-7-18(25)23(27)28/h10,18H,3-9,11H2,1-2H3,(H,27,28)
InChIKeyHTIYYGDDAXQOEW-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.65
Rot. Bonds3

About 1-[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid

1-[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 3824446) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID3824446
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Name1-[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(CC(=O)N2CCCC2C(=O)O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4
InChIInChI=1S/C24H25NO6/c1-12-15-10-17-14-6-3-4-8-19(14)30-22(17)13(2)21(15)31-24(29)16(12)11-20(26)25-9-5-7-18(25)23(27)28/h10,18H,3-9,11H2,1-2H3,(H,27,28)
InChIKeyHTIYYGDDAXQOEW-UHFFFAOYSA-N
XLogP3.65
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid (CID 3824446) is 1-[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid is Cc1c(CC(=O)N2CCCC2C(=O)O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4.
What is the InChIKey of 1-[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HTIYYGDDAXQOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6/c1-12-15-10-17-14-6-3-4-8-19(14)30-22(17)13(2)21(15)31-24(29)16(12)11-20(26)25-9-5-7-18(25)23(27)28/h10,18H,3-9,11H2,1-2H3,(H,27,28).
What are the key properties of 1-[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid?
1-[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 423.47 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3824446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).