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

C22H18F3N3O5 — CID 19386998

IUPACN-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2C(N2Cc3ccccc3C2=O)=C1CNC(=O)C(F)(F)F
InChIInChI=1S/C22H18F3N3O5/c1-21(2)16(10-26-20(30)22(23,24)25)18(15-9-13(28(31)32)7-8-17(15)33-21)27-11-12-5-3-4-6-14(12)19(27)29/h3-9H,10-11H2,1-2H3,(H,26,30)
InChIKeyLBIUWXHVZGCGLV-UHFFFAOYSA-N
MW461.40 g/mol
LogP3.81
Rot. Bonds4

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

N-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 19386998) has the molecular formula C22H18F3N3O5 and a molecular weight of 461.40 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-trifluoroacetamide.

Molecular Properties

Compound NameN-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID19386998
Molecular FormulaC22H18F3N3O5
Molecular Weight461.40 g/mol
Exact Mass461.12
IUPAC NameN-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2C(N2Cc3ccccc3C2=O)=C1CNC(=O)C(F)(F)F
InChIInChI=1S/C22H18F3N3O5/c1-21(2)16(10-26-20(30)22(23,24)25)18(15-9-13(28(31)32)7-8-17(15)33-21)27-11-12-5-3-4-6-14(12)19(27)29/h3-9H,10-11H2,1-2H3,(H,26,30)
InChIKeyLBIUWXHVZGCGLV-UHFFFAOYSA-N
XLogP3.81
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 53.81
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 N-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide (CID 19386998) is N-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide.
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-trifluoroacetamide?
The canonical SMILES for N-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide is CC1(C)Oc2ccc([N+](=O)[O-])cc2C(N2Cc3ccccc3C2=O)=C1CNC(=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-trifluoroacetamide?
The InChIKey is LBIUWXHVZGCGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O5/c1-21(2)16(10-26-20(30)22(23,24)25)18(15-9-13(28(31)32)7-8-17(15)33-21)27-11-12-5-3-4-6-14(12)19(27)29/h3-9H,10-11H2,1-2H3,(H,26,30).
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-trifluoroacetamide?
N-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 461.40 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 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-trifluoroacetamide is sourced from PubChem (CID 19386998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).