3,6,6-trimethyl-4-oxo-N-(3-oxo-1,2-dihydroisoindol-5-yl)-5,7-dihydro-1-benzofuran-2-carboxamide

C20H20N2O4 — CID 51128834

IUPAC3,6,6-trimethyl-4-oxo-N-(3-oxo-1,2-dihydroisoindol-5-yl)-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc3c(c2)C(=O)NC3)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C20H20N2O4/c1-10-16-14(23)7-20(2,3)8-15(16)26-17(10)19(25)22-12-5-4-11-9-21-18(24)13(11)6-12/h4-6H,7-9H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyDHTXATNNERTQKZ-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.24
Rot. Bonds2

About 3,6,6-trimethyl-4-oxo-N-(3-oxo-1,2-dihydroisoindol-5-yl)-5,7-dihydro-1-benzofuran-2-carboxamide

3,6,6-trimethyl-4-oxo-N-(3-oxo-1,2-dihydroisoindol-5-yl)-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 51128834) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3,6,6-trimethyl-4-oxo-N-(3-oxo-1,2-dihydroisoindol-5-yl)-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3,6,6-trimethyl-4-oxo-N-(3-oxo-1,2-dihydroisoindol-5-yl)-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID51128834
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name3,6,6-trimethyl-4-oxo-N-(3-oxo-1,2-dihydroisoindol-5-yl)-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc3c(c2)C(=O)NC3)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C20H20N2O4/c1-10-16-14(23)7-20(2,3)8-15(16)26-17(10)19(25)22-12-5-4-11-9-21-18(24)13(11)6-12/h4-6H,7-9H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyDHTXATNNERTQKZ-UHFFFAOYSA-N
XLogP3.24
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-4-oxo-N-(3-oxo-1,2-dihydroisoindol-5-yl)-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 3,6,6-trimethyl-4-oxo-N-(3-oxo-1,2-dihydroisoindol-5-yl)-5,7-dihydro-1-benzofuran-2-carboxamide (CID 51128834) is 3,6,6-trimethyl-4-oxo-N-(3-oxo-1,2-dihydroisoindol-5-yl)-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3,6,6-trimethyl-4-oxo-N-(3-oxo-1,2-dihydroisoindol-5-yl)-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 3,6,6-trimethyl-4-oxo-N-(3-oxo-1,2-dihydroisoindol-5-yl)-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccc3c(c2)C(=O)NC3)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3,6,6-trimethyl-4-oxo-N-(3-oxo-1,2-dihydroisoindol-5-yl)-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is DHTXATNNERTQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-10-16-14(23)7-20(2,3)8-15(16)26-17(10)19(25)22-12-5-4-11-9-21-18(24)13(11)6-12/h4-6H,7-9H2,1-3H3,(H,21,24)(H,22,25).
What are the key properties of 3,6,6-trimethyl-4-oxo-N-(3-oxo-1,2-dihydroisoindol-5-yl)-5,7-dihydro-1-benzofuran-2-carboxamide?
3,6,6-trimethyl-4-oxo-N-(3-oxo-1,2-dihydroisoindol-5-yl)-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 352.39 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-4-oxo-N-(3-oxo-1,2-dihydroisoindol-5-yl)-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 51128834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).