2-(cyclohexylamino)-6,6-dimethyl-3-(4-nitrophenyl)-5,7-dihydro-1-benzofuran-4-one

C22H26N2O4 — CID 11326533

IUPAC2-(cyclohexylamino)-6,6-dimethyl-3-(4-nitrophenyl)-5,7-dihydro-1-benzofuran-4-one
SMILESCC1(C)CC(=O)c2c(oc(NC3CCCCC3)c2-c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C22H26N2O4/c1-22(2)12-17(25)20-18(13-22)28-21(23-15-6-4-3-5-7-15)19(20)14-8-10-16(11-9-14)24(26)27/h8-11,15,23H,3-7,12-13H2,1-2H3
InChIKeyYRGBBPHWVSDGHT-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.75
Rot. Bonds4

About 2-(cyclohexylamino)-6,6-dimethyl-3-(4-nitrophenyl)-5,7-dihydro-1-benzofuran-4-one

2-(cyclohexylamino)-6,6-dimethyl-3-(4-nitrophenyl)-5,7-dihydro-1-benzofuran-4-one (PubChem CID 11326533) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-(cyclohexylamino)-6,6-dimethyl-3-(4-nitrophenyl)-5,7-dihydro-1-benzofuran-4-one.

Molecular Properties

Compound Name2-(cyclohexylamino)-6,6-dimethyl-3-(4-nitrophenyl)-5,7-dihydro-1-benzofuran-4-one
PubChem CID11326533
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name2-(cyclohexylamino)-6,6-dimethyl-3-(4-nitrophenyl)-5,7-dihydro-1-benzofuran-4-one
SMILESCC1(C)CC(=O)c2c(oc(NC3CCCCC3)c2-c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C22H26N2O4/c1-22(2)12-17(25)20-18(13-22)28-21(23-15-6-4-3-5-7-15)19(20)14-8-10-16(11-9-14)24(26)27/h8-11,15,23H,3-7,12-13H2,1-2H3
InChIKeyYRGBBPHWVSDGHT-UHFFFAOYSA-N
XLogP5.75
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-6,6-dimethyl-3-(4-nitrophenyl)-5,7-dihydro-1-benzofuran-4-one?
The IUPAC name of 2-(cyclohexylamino)-6,6-dimethyl-3-(4-nitrophenyl)-5,7-dihydro-1-benzofuran-4-one (CID 11326533) is 2-(cyclohexylamino)-6,6-dimethyl-3-(4-nitrophenyl)-5,7-dihydro-1-benzofuran-4-one.
What is the SMILES notation for 2-(cyclohexylamino)-6,6-dimethyl-3-(4-nitrophenyl)-5,7-dihydro-1-benzofuran-4-one?
The canonical SMILES for 2-(cyclohexylamino)-6,6-dimethyl-3-(4-nitrophenyl)-5,7-dihydro-1-benzofuran-4-one is CC1(C)CC(=O)c2c(oc(NC3CCCCC3)c2-c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 2-(cyclohexylamino)-6,6-dimethyl-3-(4-nitrophenyl)-5,7-dihydro-1-benzofuran-4-one?
The InChIKey is YRGBBPHWVSDGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-22(2)12-17(25)20-18(13-22)28-21(23-15-6-4-3-5-7-15)19(20)14-8-10-16(11-9-14)24(26)27/h8-11,15,23H,3-7,12-13H2,1-2H3.
What are the key properties of 2-(cyclohexylamino)-6,6-dimethyl-3-(4-nitrophenyl)-5,7-dihydro-1-benzofuran-4-one?
2-(cyclohexylamino)-6,6-dimethyl-3-(4-nitrophenyl)-5,7-dihydro-1-benzofuran-4-one has a molecular weight of 382.46 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-6,6-dimethyl-3-(4-nitrophenyl)-5,7-dihydro-1-benzofuran-4-one is sourced from PubChem (CID 11326533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).