[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C25H17ClN2O7 — CID 2901035

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESO=C(COC(=O)C(Cc1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H17ClN2O7/c26-17-11-9-16(10-12-17)21(29)14-35-25(32)20(13-15-5-2-1-3-6-15)27-23(30)18-7-4-8-19(28(33)34)22(18)24(27)31/h1-12,20H,13-14H2
InChIKeyCRWJBDGJNWECQJ-UHFFFAOYSA-N
MW492.87 g/mol
LogP3.88
Rot. Bonds8

About [2-(4-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 2901035) has the molecular formula C25H17ClN2O7 and a molecular weight of 492.87 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID2901035
Molecular FormulaC25H17ClN2O7
Molecular Weight492.87 g/mol
Exact Mass492.07
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESO=C(COC(=O)C(Cc1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H17ClN2O7/c26-17-11-9-16(10-12-17)21(29)14-35-25(32)20(13-15-5-2-1-3-6-15)27-23(30)18-7-4-8-19(28(33)34)22(18)24(27)31/h1-12,20H,13-14H2
InChIKeyCRWJBDGJNWECQJ-UHFFFAOYSA-N
XLogP3.88
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.87
LogP ≤ 53.88
H-Bond Donors ≤ 50
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

[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate
CID 19646099
(2R)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 763401
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 6939472
lithium 2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 24940974
phenacyl 3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
CID 2883052
[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] benzoate
CID 19646141
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
CID 2292752
[2-(2-chlorophenyl)-2-oxoethyl] (2R)-4-methylsulfonyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
CID 126187422
phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3996140
[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate
CID 19646139
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 23314933
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3950849

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 2901035) is [2-(4-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is O=C(COC(=O)C(Cc1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is CRWJBDGJNWECQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O7/c26-17-11-9-16(10-12-17)21(29)14-35-25(32)20(13-15-5-2-1-3-6-15)27-23(30)18-7-4-8-19(28(33)34)22(18)24(27)31/h1-12,20H,13-14H2.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 492.87 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 2901035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).