(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-hydroxyphenyl)-3-(4-nitrophenyl)propanamide

C23H17N3O6 — CID 1069323

IUPAC(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-hydroxyphenyl)-3-(4-nitrophenyl)propanamide
SMILESO=C(Nc1cccc(O)c1)[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H17N3O6/c27-17-5-3-4-15(13-17)24-21(28)20(12-14-8-10-16(11-9-14)26(31)32)25-22(29)18-6-1-2-7-19(18)23(25)30/h1-11,13,20,27H,12H2,(H,24,28)/t20-/m0/s1
InChIKeyBUEURRJYSBTGEQ-FQEVSTJZSA-N
MW431.40 g/mol
LogP3.15
Rot. Bonds6

About (2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-hydroxyphenyl)-3-(4-nitrophenyl)propanamide

(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-hydroxyphenyl)-3-(4-nitrophenyl)propanamide (PubChem CID 1069323) has the molecular formula C23H17N3O6 and a molecular weight of 431.40 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-hydroxyphenyl)-3-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-hydroxyphenyl)-3-(4-nitrophenyl)propanamide
PubChem CID1069323
Molecular FormulaC23H17N3O6
Molecular Weight431.40 g/mol
Exact Mass431.11
IUPAC Name(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-hydroxyphenyl)-3-(4-nitrophenyl)propanamide
SMILESO=C(Nc1cccc(O)c1)[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H17N3O6/c27-17-5-3-4-15(13-17)24-21(28)20(12-14-8-10-16(11-9-14)26(31)32)25-22(29)18-6-1-2-7-19(18)23(25)30/h1-11,13,20,27H,12H2,(H,24,28)/t20-/m0/s1
InChIKeyBUEURRJYSBTGEQ-FQEVSTJZSA-N
XLogP3.15
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 1016516
2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)-3-(4-nitrophenyl)propanamide
CID 23854828
2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanamide
CID 2833986
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(4-nitrophenyl)-3-phenylpropanamide
CID 2902505
(2S)-N-(2,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide
CID 1050341
N-(2,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide
CID 3107764
ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoyl]amino]benzoate
CID 2833970
(2R)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide
CID 1069316
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)-3-phenylpropanamide
CID 7067695
ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
CID 143263161
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide
CID 23767971
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-(4-nitrophenyl)pentanamide
CID 7067637

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-hydroxyphenyl)-3-(4-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-hydroxyphenyl)-3-(4-nitrophenyl)propanamide (CID 1069323) is (2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-hydroxyphenyl)-3-(4-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-hydroxyphenyl)-3-(4-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-hydroxyphenyl)-3-(4-nitrophenyl)propanamide is O=C(Nc1cccc(O)c1)[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-hydroxyphenyl)-3-(4-nitrophenyl)propanamide?
The InChIKey is BUEURRJYSBTGEQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H17N3O6/c27-17-5-3-4-15(13-17)24-21(28)20(12-14-8-10-16(11-9-14)26(31)32)25-22(29)18-6-1-2-7-19(18)23(25)30/h1-11,13,20,27H,12H2,(H,24,28)/t20-/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-hydroxyphenyl)-3-(4-nitrophenyl)propanamide?
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-hydroxyphenyl)-3-(4-nitrophenyl)propanamide has a molecular weight of 431.40 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-hydroxyphenyl)-3-(4-nitrophenyl)propanamide is sourced from PubChem (CID 1069323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).