2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(4-nitrophenyl)-3-phenylpropanamide

C23H15Cl2N3O5 — CID 2902505

IUPAC2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(4-nitrophenyl)-3-phenylpropanamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)C(Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C23H15Cl2N3O5/c24-18-11-16-17(12-19(18)25)23(31)27(22(16)30)20(10-13-4-2-1-3-5-13)21(29)26-14-6-8-15(9-7-14)28(32)33/h1-9,11-12,20H,10H2,(H,26,29)
InChIKeyFSJLNSWZBQNBIW-UHFFFAOYSA-N
MW484.30 g/mol
LogP4.75
Rot. Bonds6

About 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(4-nitrophenyl)-3-phenylpropanamide

2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(4-nitrophenyl)-3-phenylpropanamide (PubChem CID 2902505) has the molecular formula C23H15Cl2N3O5 and a molecular weight of 484.30 g/mol. Its IUPAC name is 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(4-nitrophenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(4-nitrophenyl)-3-phenylpropanamide
PubChem CID2902505
Molecular FormulaC23H15Cl2N3O5
Molecular Weight484.30 g/mol
Exact Mass483.04
IUPAC Name2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(4-nitrophenyl)-3-phenylpropanamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)C(Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C23H15Cl2N3O5/c24-18-11-16-17(12-19(18)25)23(31)27(22(16)30)20(10-13-4-2-1-3-5-13)21(29)26-14-6-8-15(9-7-14)28(32)33/h1-9,11-12,20H,10H2,(H,26,29)
InChIKeyFSJLNSWZBQNBIW-UHFFFAOYSA-N
XLogP4.75
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.30
LogP ≤ 54.75
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)-3-(4-nitrophenyl)propanamide
CID 23854828
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-hydroxyphenyl)-3-(4-nitrophenyl)propanamide
CID 1069323
2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanamide
CID 2833986
(2R)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 92905359
ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoyl]amino]benzoate
CID 2833970
(2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 98304777
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)-3-phenylpropanamide
CID 7067695
(2R)-N-(3,5-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 1189000
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 1016516
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-(4-nitrophenyl)pentanamide
CID 7067637
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)-3-phenylpropanamide
CID 1076059
(2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(2,5-dimethylphenyl)-3-phenylpropanamide
CID 1341132

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(4-nitrophenyl)-3-phenylpropanamide?
The IUPAC name of 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(4-nitrophenyl)-3-phenylpropanamide (CID 2902505) is 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(4-nitrophenyl)-3-phenylpropanamide.
What is the SMILES notation for 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(4-nitrophenyl)-3-phenylpropanamide?
The canonical SMILES for 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(4-nitrophenyl)-3-phenylpropanamide is O=C(Nc1ccc([N+](=O)[O-])cc1)C(Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(4-nitrophenyl)-3-phenylpropanamide?
The InChIKey is FSJLNSWZBQNBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2N3O5/c24-18-11-16-17(12-19(18)25)23(31)27(22(16)30)20(10-13-4-2-1-3-5-13)21(29)26-14-6-8-15(9-7-14)28(32)33/h1-9,11-12,20H,10H2,(H,26,29).
What are the key properties of 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(4-nitrophenyl)-3-phenylpropanamide?
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(4-nitrophenyl)-3-phenylpropanamide has a molecular weight of 484.30 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(4-nitrophenyl)-3-phenylpropanamide is sourced from PubChem (CID 2902505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).