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

C23H18F5N3O5 — CID 19386940

IUPACN-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,3,3,3-pentafluoropropanamide
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2C(N2Cc3ccccc3C2=O)=C1CNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H18F5N3O5/c1-21(2)16(10-29-20(33)22(24,25)23(26,27)28)18(15-9-13(31(34)35)7-8-17(15)36-21)30-11-12-5-3-4-6-14(12)19(30)32/h3-9H,10-11H2,1-2H3,(H,29,33)
InChIKeyNLUXINCGRUPPSX-UHFFFAOYSA-N
MW511.40 g/mol
LogP4.45
Rot. Bonds5

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

N-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,3,3,3-pentafluoropropanamide (PubChem CID 19386940) has the molecular formula C23H18F5N3O5 and a molecular weight of 511.40 g/mol. Its IUPAC name is N-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,3,3,3-pentafluoropropanamide.

Molecular Properties

Compound NameN-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,3,3,3-pentafluoropropanamide
PubChem CID19386940
Molecular FormulaC23H18F5N3O5
Molecular Weight511.40 g/mol
Exact Mass511.12
IUPAC NameN-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,3,3,3-pentafluoropropanamide
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2C(N2Cc3ccccc3C2=O)=C1CNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H18F5N3O5/c1-21(2)16(10-29-20(33)22(24,25)23(26,27)28)18(15-9-13(31(34)35)7-8-17(15)36-21)30-11-12-5-3-4-6-14(12)19(30)32/h3-9H,10-11H2,1-2H3,(H,29,33)
InChIKeyNLUXINCGRUPPSX-UHFFFAOYSA-N
XLogP4.45
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.40
LogP ≤ 54.45
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'}, {'alert_name': 'Perfluorinated_chain', '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]-2,2,3,3,3-pentafluoropropanamide?
The IUPAC name of N-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,3,3,3-pentafluoropropanamide (CID 19386940) is N-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,3,3,3-pentafluoropropanamide.
What is the SMILES notation for N-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,3,3,3-pentafluoropropanamide?
The canonical SMILES for N-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,3,3,3-pentafluoropropanamide is CC1(C)Oc2ccc([N+](=O)[O-])cc2C(N2Cc3ccccc3C2=O)=C1CNC(=O)C(F)(F)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]-2,2,3,3,3-pentafluoropropanamide?
The InChIKey is NLUXINCGRUPPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5N3O5/c1-21(2)16(10-29-20(33)22(24,25)23(26,27)28)18(15-9-13(31(34)35)7-8-17(15)36-21)30-11-12-5-3-4-6-14(12)19(30)32/h3-9H,10-11H2,1-2H3,(H,29,33).
What are the key properties of N-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,3,3,3-pentafluoropropanamide?
N-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,3,3,3-pentafluoropropanamide has a molecular weight of 511.40 g/mol, XLogP of 4.45, 5 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]-2,2,3,3,3-pentafluoropropanamide is sourced from PubChem (CID 19386940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).