ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoyl]amino]benzoate

C26H21N3O7 — CID 2833970

IUPACethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H21N3O7/c1-2-36-26(33)17-9-11-18(12-10-17)27-23(30)22(15-16-7-13-19(14-8-16)29(34)35)28-24(31)20-5-3-4-6-21(20)25(28)32/h3-14,22H,2,15H2,1H3,(H,27,30)
InChIKeyNIDRNMFMUSRRSQ-UHFFFAOYSA-N
MW487.47 g/mol
LogP3.62
Rot. Bonds8

About ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoyl]amino]benzoate

ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoyl]amino]benzoate (PubChem CID 2833970) has the molecular formula C26H21N3O7 and a molecular weight of 487.47 g/mol. Its IUPAC name is ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoyl]amino]benzoate
PubChem CID2833970
Molecular FormulaC26H21N3O7
Molecular Weight487.47 g/mol
Exact Mass487.14
IUPAC Nameethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H21N3O7/c1-2-36-26(33)17-9-11-18(12-10-17)27-23(30)22(15-16-7-13-19(14-8-16)29(34)35)28-24(31)20-5-3-4-6-21(20)25(28)32/h3-14,22H,2,15H2,1H3,(H,27,30)
InChIKeyNIDRNMFMUSRRSQ-UHFFFAOYSA-N
XLogP3.62
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 53.62
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

2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanamide
CID 2833986
2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)-3-(4-nitrophenyl)propanamide
CID 23854828
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-(4-nitrophenyl)pentanamide
CID 7067637
ethyl 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)hexanoyl]amino]benzoate
CID 7334705
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-hydroxyphenyl)-3-(4-nitrophenyl)propanamide
CID 1069323
ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
CID 143263161
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 1016516
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(4-nitrophenyl)-3-phenylpropanamide
CID 2902505
(2R)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide
CID 1069316
(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
2-(1,3-dioxoisoindol-2-yl)-N-(3-methoxypropyl)-3-(4-nitrophenyl)propanamide
CID 3112988

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoyl]amino]benzoate (CID 2833970) is ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoyl]amino]benzoate?
The InChIKey is NIDRNMFMUSRRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O7/c1-2-36-26(33)17-9-11-18(12-10-17)27-23(30)22(15-16-7-13-19(14-8-16)29(34)35)28-24(31)20-5-3-4-6-21(20)25(28)32/h3-14,22H,2,15H2,1H3,(H,27,30).
What are the key properties of ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoyl]amino]benzoate?
ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoyl]amino]benzoate has a molecular weight of 487.47 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoyl]amino]benzoate is sourced from PubChem (CID 2833970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).