N-[[2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]-N-methoxyformamide

C23H21F3N2O4 — CID 19387257

IUPACN-[[2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]-N-methoxyformamide
SMILESCON(C=O)CC1=C(N2Cc3ccccc3C2=O)c2cc(C(F)(F)F)ccc2OC1(C)C
InChIInChI=1S/C23H21F3N2O4/c1-22(2)18(12-27(13-29)31-3)20(28-11-14-6-4-5-7-16(14)21(28)30)17-10-15(23(24,25)26)8-9-19(17)32-22/h4-10,13H,11-12H2,1-3H3
InChIKeyNLLTUZOYIXNCEN-UHFFFAOYSA-N
MW446.43 g/mol
LogP4.26
Rot. Bonds5

About N-[[2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]-N-methoxyformamide

N-[[2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]-N-methoxyformamide (PubChem CID 19387257) has the molecular formula C23H21F3N2O4 and a molecular weight of 446.43 g/mol. Its IUPAC name is N-[[2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]-N-methoxyformamide.

Molecular Properties

Compound NameN-[[2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]-N-methoxyformamide
PubChem CID19387257
Molecular FormulaC23H21F3N2O4
Molecular Weight446.43 g/mol
Exact Mass446.15
IUPAC NameN-[[2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]-N-methoxyformamide
SMILESCON(C=O)CC1=C(N2Cc3ccccc3C2=O)c2cc(C(F)(F)F)ccc2OC1(C)C
InChIInChI=1S/C23H21F3N2O4/c1-22(2)18(12-27(13-29)31-3)20(28-11-14-6-4-5-7-16(14)21(28)30)17-10-15(23(24,25)26)8-9-19(17)32-22/h4-10,13H,11-12H2,1-3H3
InChIKeyNLLTUZOYIXNCEN-UHFFFAOYSA-N
XLogP4.26
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 N-[[2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]-N-methoxyformamide?
The IUPAC name of N-[[2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]-N-methoxyformamide (CID 19387257) is N-[[2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]-N-methoxyformamide.
What is the SMILES notation for N-[[2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]-N-methoxyformamide?
The canonical SMILES for N-[[2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]-N-methoxyformamide is CON(C=O)CC1=C(N2Cc3ccccc3C2=O)c2cc(C(F)(F)F)ccc2OC1(C)C.
What is the InChIKey of N-[[2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]-N-methoxyformamide?
The InChIKey is NLLTUZOYIXNCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O4/c1-22(2)18(12-27(13-29)31-3)20(28-11-14-6-4-5-7-16(14)21(28)30)17-10-15(23(24,25)26)8-9-19(17)32-22/h4-10,13H,11-12H2,1-3H3.
What are the key properties of N-[[2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]-N-methoxyformamide?
N-[[2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]-N-methoxyformamide has a molecular weight of 446.43 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]-N-methoxyformamide is sourced from PubChem (CID 19387257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).