N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide

C23H21N3O7 — CID 108742995

IUPACN-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
SMILESCC1(C)CC(=O)c2cc(NC(=O)CCCN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)ccc2O1
InChIInChI=1S/C23H21N3O7/c1-23(2)12-18(27)17-10-13(5-8-19(17)33-23)24-20(28)4-3-9-25-21(29)15-7-6-14(26(31)32)11-16(15)22(25)30/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,24,28)
InChIKeyQIEQHVQFZCEICY-UHFFFAOYSA-N
MW451.44 g/mol
LogP3.35
Rot. Bonds6

About N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide

N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 108742995) has the molecular formula C23H21N3O7 and a molecular weight of 451.44 g/mol. Its IUPAC name is N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
PubChem CID108742995
Molecular FormulaC23H21N3O7
Molecular Weight451.44 g/mol
Exact Mass451.14
IUPAC NameN-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
SMILESCC1(C)CC(=O)c2cc(NC(=O)CCCN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)ccc2O1
InChIInChI=1S/C23H21N3O7/c1-23(2)12-18(27)17-10-13(5-8-19(17)33-23)24-20(28)4-3-9-25-21(29)15-7-6-14(26(31)32)11-16(15)22(25)30/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,24,28)
InChIKeyQIEQHVQFZCEICY-UHFFFAOYSA-N
XLogP3.35
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3318291
2-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-5-nitrobenzamide
CID 108743013
2-[4-(4-butanoylpiperazin-1-yl)-4-oxobutyl]-5-nitroisoindole-1,3-dione
CID 108569651
tert-butyl N-[2-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-2-oxoethyl]carbamate
CID 108916985
N-(4-chlorophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 17297181
N-[2-(2-methylpropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 108542732
N-[2-(3-chloropropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 108574091
3,3-dimethyl-N-[2-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]butanamide
CID 108574092
prop-2-enyl 4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 108569661
11-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)undecanamide
CID 3354332
N-[3-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]pyridine-3-carboxamide
CID 108925199
2-[4-[4-(3-chloropropanoyl)piperazin-1-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione
CID 108569655

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide (CID 108742995) is N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide is CC1(C)CC(=O)c2cc(NC(=O)CCCN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)ccc2O1.
What is the InChIKey of N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is QIEQHVQFZCEICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O7/c1-23(2)12-18(27)17-10-13(5-8-19(17)33-23)24-20(28)4-3-9-25-21(29)15-7-6-14(26(31)32)11-16(15)22(25)30/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,24,28).
What are the key properties of N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide?
N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 451.44 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 108742995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).