8-tert-butyl-2-phenyl-4,9b-dihydro-3aH-chromeno[3,4-c]pyrrole-1,3-dione

C21H21NO3 — CID 102363898

IUPAC8-tert-butyl-2-phenyl-4,9b-dihydro-3aH-chromeno[3,4-c]pyrrole-1,3-dione
SMILESCC(C)(C)c1ccc2c(c1)C1C(=O)N(c3ccccc3)C(=O)C1CO2
InChIInChI=1S/C21H21NO3/c1-21(2,3)13-9-10-17-15(11-13)18-16(12-25-17)19(23)22(20(18)24)14-7-5-4-6-8-14/h4-11,16,18H,12H2,1-3H3
InChIKeyXYAWPBPNSUBMPT-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.65
Rot. Bonds1

About 8-tert-butyl-2-phenyl-4,9b-dihydro-3aH-chromeno[3,4-c]pyrrole-1,3-dione

8-tert-butyl-2-phenyl-4,9b-dihydro-3aH-chromeno[3,4-c]pyrrole-1,3-dione (PubChem CID 102363898) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 8-tert-butyl-2-phenyl-4,9b-dihydro-3aH-chromeno[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name8-tert-butyl-2-phenyl-4,9b-dihydro-3aH-chromeno[3,4-c]pyrrole-1,3-dione
PubChem CID102363898
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name8-tert-butyl-2-phenyl-4,9b-dihydro-3aH-chromeno[3,4-c]pyrrole-1,3-dione
SMILESCC(C)(C)c1ccc2c(c1)C1C(=O)N(c3ccccc3)C(=O)C1CO2
InChIInChI=1S/C21H21NO3/c1-21(2,3)13-9-10-17-15(11-13)18-16(12-25-17)19(23)22(20(18)24)14-7-5-4-6-8-14/h4-11,16,18H,12H2,1-3H3
InChIKeyXYAWPBPNSUBMPT-UHFFFAOYSA-N
XLogP3.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-2-phenyl-4,9b-dihydro-3aH-chromeno[3,4-c]pyrrole-1,3-dione?
The IUPAC name of 8-tert-butyl-2-phenyl-4,9b-dihydro-3aH-chromeno[3,4-c]pyrrole-1,3-dione (CID 102363898) is 8-tert-butyl-2-phenyl-4,9b-dihydro-3aH-chromeno[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for 8-tert-butyl-2-phenyl-4,9b-dihydro-3aH-chromeno[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for 8-tert-butyl-2-phenyl-4,9b-dihydro-3aH-chromeno[3,4-c]pyrrole-1,3-dione is CC(C)(C)c1ccc2c(c1)C1C(=O)N(c3ccccc3)C(=O)C1CO2.
What is the InChIKey of 8-tert-butyl-2-phenyl-4,9b-dihydro-3aH-chromeno[3,4-c]pyrrole-1,3-dione?
The InChIKey is XYAWPBPNSUBMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-21(2,3)13-9-10-17-15(11-13)18-16(12-25-17)19(23)22(20(18)24)14-7-5-4-6-8-14/h4-11,16,18H,12H2,1-3H3.
What are the key properties of 8-tert-butyl-2-phenyl-4,9b-dihydro-3aH-chromeno[3,4-c]pyrrole-1,3-dione?
8-tert-butyl-2-phenyl-4,9b-dihydro-3aH-chromeno[3,4-c]pyrrole-1,3-dione has a molecular weight of 335.40 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-2-phenyl-4,9b-dihydro-3aH-chromeno[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 102363898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).