[2-(4-ethylphenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate

C25H18N2O7 — CID 1331886

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
SMILESCCc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)cc1
InChIInChI=1S/C25H18N2O7/c1-2-15-6-8-16(9-7-15)21(28)14-34-25(31)17-10-12-18(13-11-17)26-23(29)19-4-3-5-20(27(32)33)22(19)24(26)30/h3-13H,2,14H2,1H3
InChIKeyQNOFUZJNPQIFDX-UHFFFAOYSA-N
MW458.43 g/mol
LogP4.00
Rot. Bonds7

About [2-(4-ethylphenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate

[2-(4-ethylphenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 1331886) has the molecular formula C25H18N2O7 and a molecular weight of 458.43 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
PubChem CID1331886
Molecular FormulaC25H18N2O7
Molecular Weight458.43 g/mol
Exact Mass458.11
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
SMILESCCc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)cc1
InChIInChI=1S/C25H18N2O7/c1-2-15-6-8-16(9-7-15)21(28)14-34-25(31)17-10-12-18(13-11-17)26-23(29)19-4-3-5-20(27(32)33)22(19)24(26)30/h3-13H,2,14H2,1H3
InChIKeyQNOFUZJNPQIFDX-UHFFFAOYSA-N
XLogP4.00
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 54.00
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

propyl 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 19168389
[2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 1332079
(4-tert-butylphenyl) 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 626418
[2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 126186577
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 19646149
[2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 19646151
[2-(4-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16645533
[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] benzoate
CID 19646141
4-nitro-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
CID 19168396
phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3996140
[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate
CID 1100283
[2-(3,4-dimethylphenyl)-2-oxoethyl] 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 126187889

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate (CID 1331886) is [2-(4-ethylphenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate is CCc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is QNOFUZJNPQIFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O7/c1-2-15-6-8-16(9-7-15)21(28)14-34-25(31)17-10-12-18(13-11-17)26-23(29)19-4-3-5-20(27(32)33)22(19)24(26)30/h3-13H,2,14H2,1H3.
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?
[2-(4-ethylphenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 458.43 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 1331886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).