7-tert-butyl-5-methyl-3-(9-methyl-4a,9a-dihydrocarbazol-3-yl)-3H-1-benzofuran-2-one

C26H27NO2 — CID 22948149

IUPAC7-tert-butyl-5-methyl-3-(9-methyl-4a,9a-dihydrocarbazol-3-yl)-3H-1-benzofuran-2-one
SMILESCc1cc2c(c(C(C)(C)C)c1)OC(=O)C2C1=CC2c3ccccc3N(C)C2C=C1
InChIInChI=1S/C26H27NO2/c1-15-12-19-23(25(28)29-24(19)20(13-15)26(2,3)4)16-10-11-22-18(14-16)17-8-6-7-9-21(17)27(22)5/h6-14,18,22-23H,1-5H3
InChIKeyNGOVMFKTEMABND-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.39
Rot. Bonds1

About 7-tert-butyl-5-methyl-3-(9-methyl-4a,9a-dihydrocarbazol-3-yl)-3H-1-benzofuran-2-one

7-tert-butyl-5-methyl-3-(9-methyl-4a,9a-dihydrocarbazol-3-yl)-3H-1-benzofuran-2-one (PubChem CID 22948149) has the molecular formula C26H27NO2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 7-tert-butyl-5-methyl-3-(9-methyl-4a,9a-dihydrocarbazol-3-yl)-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name7-tert-butyl-5-methyl-3-(9-methyl-4a,9a-dihydrocarbazol-3-yl)-3H-1-benzofuran-2-one
PubChem CID22948149
Molecular FormulaC26H27NO2
Molecular Weight385.51 g/mol
Exact Mass385.20
IUPAC Name7-tert-butyl-5-methyl-3-(9-methyl-4a,9a-dihydrocarbazol-3-yl)-3H-1-benzofuran-2-one
SMILESCc1cc2c(c(C(C)(C)C)c1)OC(=O)C2C1=CC2c3ccccc3N(C)C2C=C1
InChIInChI=1S/C26H27NO2/c1-15-12-19-23(25(28)29-24(19)20(13-15)26(2,3)4)16-10-11-22-18(14-16)17-8-6-7-9-21(17)27(22)5/h6-14,18,22-23H,1-5H3
InChIKeyNGOVMFKTEMABND-UHFFFAOYSA-N
XLogP5.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 7-tert-butyl-5-methyl-3-(9-methyl-4a,9a-dihydrocarbazol-3-yl)-3H-1-benzofuran-2-one?
The IUPAC name of 7-tert-butyl-5-methyl-3-(9-methyl-4a,9a-dihydrocarbazol-3-yl)-3H-1-benzofuran-2-one (CID 22948149) is 7-tert-butyl-5-methyl-3-(9-methyl-4a,9a-dihydrocarbazol-3-yl)-3H-1-benzofuran-2-one.
What is the SMILES notation for 7-tert-butyl-5-methyl-3-(9-methyl-4a,9a-dihydrocarbazol-3-yl)-3H-1-benzofuran-2-one?
The canonical SMILES for 7-tert-butyl-5-methyl-3-(9-methyl-4a,9a-dihydrocarbazol-3-yl)-3H-1-benzofuran-2-one is Cc1cc2c(c(C(C)(C)C)c1)OC(=O)C2C1=CC2c3ccccc3N(C)C2C=C1.
What is the InChIKey of 7-tert-butyl-5-methyl-3-(9-methyl-4a,9a-dihydrocarbazol-3-yl)-3H-1-benzofuran-2-one?
The InChIKey is NGOVMFKTEMABND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2/c1-15-12-19-23(25(28)29-24(19)20(13-15)26(2,3)4)16-10-11-22-18(14-16)17-8-6-7-9-21(17)27(22)5/h6-14,18,22-23H,1-5H3.
What are the key properties of 7-tert-butyl-5-methyl-3-(9-methyl-4a,9a-dihydrocarbazol-3-yl)-3H-1-benzofuran-2-one?
7-tert-butyl-5-methyl-3-(9-methyl-4a,9a-dihydrocarbazol-3-yl)-3H-1-benzofuran-2-one has a molecular weight of 385.51 g/mol, XLogP of 5.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-5-methyl-3-(9-methyl-4a,9a-dihydrocarbazol-3-yl)-3H-1-benzofuran-2-one is sourced from PubChem (CID 22948149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).