N-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide

C23H20F3N3O5 — CID 19387230

IUPACN-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(CC1=C(N2Cc3ccccc3C2=O)c2cc([N+](=O)[O-])ccc2OC1(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C23H20F3N3O5/c1-22(2)17(12-27(3)21(31)23(24,25)26)19(16-10-14(29(32)33)8-9-18(16)34-22)28-11-13-6-4-5-7-15(13)20(28)30/h4-10H,11-12H2,1-3H3
InChIKeyAEZJVYMERYJUJL-UHFFFAOYSA-N
MW475.42 g/mol
LogP4.15
Rot. Bonds4

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

N-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 19387230) has the molecular formula C23H20F3N3O5 and a molecular weight of 475.42 g/mol. Its IUPAC name is N-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide
PubChem CID19387230
Molecular FormulaC23H20F3N3O5
Molecular Weight475.42 g/mol
Exact Mass475.14
IUPAC NameN-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(CC1=C(N2Cc3ccccc3C2=O)c2cc([N+](=O)[O-])ccc2OC1(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C23H20F3N3O5/c1-22(2)17(12-27(3)21(31)23(24,25)26)19(16-10-14(29(32)33)8-9-18(16)34-22)28-11-13-6-4-5-7-15(13)20(28)30/h4-10H,11-12H2,1-3H3
InChIKeyAEZJVYMERYJUJL-UHFFFAOYSA-N
XLogP4.15
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 54.15
H-Bond Donors ≤ 50
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 N-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide (CID 19387230) is N-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide is CN(CC1=C(N2Cc3ccccc3C2=O)c2cc([N+](=O)[O-])ccc2OC1(C)C)C(=O)C(F)(F)F.
What is the InChIKey of N-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is AEZJVYMERYJUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O5/c1-22(2)17(12-27(3)21(31)23(24,25)26)19(16-10-14(29(32)33)8-9-18(16)34-22)28-11-13-6-4-5-7-15(13)20(28)30/h4-10H,11-12H2,1-3H3.
What are the key properties of N-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide?
N-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 475.42 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 19387230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).