N-(2-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxy-3-nitrophenyl)-3-oxopropanamide

C24H16ClN3O7 — CID 86737751

IUPACN-(2-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxy-3-nitrophenyl)-3-oxopropanamide
SMILESCOc1ccc(C(=O)C(C(=O)Nc2ccccc2Cl)N2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C24H16ClN3O7/c1-35-19-11-10-13(12-18(19)28(33)34)21(29)20(22(30)26-17-9-5-4-8-16(17)25)27-23(31)14-6-2-3-7-15(14)24(27)32/h2-12,20H,1H3,(H,26,30)
InChIKeyNJXHVIDODQEIIO-UHFFFAOYSA-N
MW493.86 g/mol
LogP3.74
Rot. Bonds7

About N-(2-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxy-3-nitrophenyl)-3-oxopropanamide

N-(2-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxy-3-nitrophenyl)-3-oxopropanamide (PubChem CID 86737751) has the molecular formula C24H16ClN3O7 and a molecular weight of 493.86 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxy-3-nitrophenyl)-3-oxopropanamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxy-3-nitrophenyl)-3-oxopropanamide
PubChem CID86737751
Molecular FormulaC24H16ClN3O7
Molecular Weight493.86 g/mol
Exact Mass493.07
IUPAC NameN-(2-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxy-3-nitrophenyl)-3-oxopropanamide
SMILESCOc1ccc(C(=O)C(C(=O)Nc2ccccc2Cl)N2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C24H16ClN3O7/c1-35-19-11-10-13(12-18(19)28(33)34)21(29)20(22(30)26-17-9-5-4-8-16(17)25)27-23(31)14-6-2-3-7-15(14)24(27)32/h2-12,20H,1H3,(H,26,30)
InChIKeyNJXHVIDODQEIIO-UHFFFAOYSA-N
XLogP3.74
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.86
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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

2-(2-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 61056876
N-(3-chloro-2-fluorophenyl)-4-methoxy-3-nitrobenzamide
CID 51145763
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide
CID 19287050
N-(2-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3109173
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 56508343
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 8708176
N-(2,4-dichlorophenyl)-4-methoxy-3-nitrobenzamide
CID 711542
(2S)-N-(2-chlorophenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941027
N-(2-chlorophenyl)-2-(2-nitrophenoxy)propanamide
CID 4943656
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55330124
2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 108767409
(2S)-N-(2-chlorophenyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947062

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxy-3-nitrophenyl)-3-oxopropanamide?
The IUPAC name of N-(2-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxy-3-nitrophenyl)-3-oxopropanamide (CID 86737751) is N-(2-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxy-3-nitrophenyl)-3-oxopropanamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxy-3-nitrophenyl)-3-oxopropanamide?
The canonical SMILES for N-(2-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxy-3-nitrophenyl)-3-oxopropanamide is COc1ccc(C(=O)C(C(=O)Nc2ccccc2Cl)N2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxy-3-nitrophenyl)-3-oxopropanamide?
The InChIKey is NJXHVIDODQEIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3O7/c1-35-19-11-10-13(12-18(19)28(33)34)21(29)20(22(30)26-17-9-5-4-8-16(17)25)27-23(31)14-6-2-3-7-15(14)24(27)32/h2-12,20H,1H3,(H,26,30).
What are the key properties of N-(2-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxy-3-nitrophenyl)-3-oxopropanamide?
N-(2-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxy-3-nitrophenyl)-3-oxopropanamide has a molecular weight of 493.86 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxy-3-nitrophenyl)-3-oxopropanamide is sourced from PubChem (CID 86737751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).