ethyl 7-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]-2-oxochromene-3-carboxylate

C23H16N2O10 — CID 19184608

IUPACethyl 7-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(OC(=O)CCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2oc1=O
InChIInChI=1S/C23H16N2O10/c1-2-33-22(29)15-10-12-6-7-13(11-17(12)35-23(15)30)34-18(26)8-9-24-20(27)14-4-3-5-16(25(31)32)19(14)21(24)28/h3-7,10-11H,2,8-9H2,1H3
InChIKeyAVMGMFOQCOTZDB-UHFFFAOYSA-N
MW480.39 g/mol
LogP2.47
Rot. Bonds7

About ethyl 7-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]-2-oxochromene-3-carboxylate

ethyl 7-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]-2-oxochromene-3-carboxylate (PubChem CID 19184608) has the molecular formula C23H16N2O10 and a molecular weight of 480.39 g/mol. Its IUPAC name is ethyl 7-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]-2-oxochromene-3-carboxylate
PubChem CID19184608
Molecular FormulaC23H16N2O10
Molecular Weight480.39 g/mol
Exact Mass480.08
IUPAC Nameethyl 7-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(OC(=O)CCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2oc1=O
InChIInChI=1S/C23H16N2O10/c1-2-33-22(29)15-10-12-6-7-13(11-17(12)35-23(15)30)34-18(26)8-9-24-20(27)14-4-3-5-16(25(31)32)19(14)21(24)28/h3-7,10-11H,2,8-9H2,1H3
InChIKeyAVMGMFOQCOTZDB-UHFFFAOYSA-N
XLogP2.47
TPSA163.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 19187507
(4-chloro-3-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 1180207
(4-tert-butylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 19173417
ethyl (E)-2-cyano-3-[3-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate
CID 19197353
ethyl 7-acetyloxy-2-oxochromene-3-carboxylate
CID 688600
(2-tert-butyl-4-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 19184345
ethyl 7-nitro-2-oxochromene-3-carboxylate
CID 3027556
(4-chloro-3,5-dimethylphenyl) 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 19184367
(1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3882456
ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate
CID 19189332
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate
CID 19187496
ethyl 2-oxo-7-[2-(4-phenylphenoxy)acetyl]oxychromene-3-carboxylate
CID 19180001

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]-2-oxochromene-3-carboxylate?
The IUPAC name of ethyl 7-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]-2-oxochromene-3-carboxylate (CID 19184608) is ethyl 7-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]-2-oxochromene-3-carboxylate.
What is the SMILES notation for ethyl 7-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]-2-oxochromene-3-carboxylate?
The canonical SMILES for ethyl 7-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]-2-oxochromene-3-carboxylate is CCOC(=O)c1cc2ccc(OC(=O)CCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2oc1=O.
What is the InChIKey of ethyl 7-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]-2-oxochromene-3-carboxylate?
The InChIKey is AVMGMFOQCOTZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O10/c1-2-33-22(29)15-10-12-6-7-13(11-17(12)35-23(15)30)34-18(26)8-9-24-20(27)14-4-3-5-16(25(31)32)19(14)21(24)28/h3-7,10-11H,2,8-9H2,1H3.
What are the key properties of ethyl 7-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]-2-oxochromene-3-carboxylate?
ethyl 7-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]-2-oxochromene-3-carboxylate has a molecular weight of 480.39 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]-2-oxochromene-3-carboxylate is sourced from PubChem (CID 19184608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).