3-(4-nitrophenyl)-4-propan-2-ylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione

C22H22N2O5S — CID 110542530

IUPAC3-(4-nitrophenyl)-4-propan-2-ylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccccc1N1C(=O)C(SC(C)C)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C22H22N2O5S/c1-4-13-29-18-8-6-5-7-17(18)23-21(25)19(20(22(23)26)30-14(2)3)15-9-11-16(12-10-15)24(27)28/h5-12,14H,4,13H2,1-3H3
InChIKeyKMUYGAHEYWLKAG-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.81
Rot. Bonds8

About 3-(4-nitrophenyl)-4-propan-2-ylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione

3-(4-nitrophenyl)-4-propan-2-ylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110542530) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-4-propan-2-ylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-nitrophenyl)-4-propan-2-ylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110542530
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name3-(4-nitrophenyl)-4-propan-2-ylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccccc1N1C(=O)C(SC(C)C)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C22H22N2O5S/c1-4-13-29-18-8-6-5-7-17(18)23-21(25)19(20(22(23)26)30-14(2)3)15-9-11-16(12-10-15)24(27)28/h5-12,14H,4,13H2,1-3H3
InChIKeyKMUYGAHEYWLKAG-UHFFFAOYSA-N
XLogP4.81
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.81
H-Bond Donors ≤ 50
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

3-chloro-1-(2-ethoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580699
1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110542668
3-(4-methylphenyl)-4-phenylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110574296
1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110541450
3-(furan-2-ylmethylsulfanyl)-1-(2-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542587
1-(2-ethoxyphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542076
3-(4-nitrophenyl)-4-propan-2-ylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110541136
1-(2-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577324
1-(2-methoxy-5-methylphenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577648
3-hydroxy-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110581255
1-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110541650
1-(2-ethoxyphenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542064

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-4-propan-2-ylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-nitrophenyl)-4-propan-2-ylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione (CID 110542530) is 3-(4-nitrophenyl)-4-propan-2-ylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-nitrophenyl)-4-propan-2-ylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-nitrophenyl)-4-propan-2-ylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccccc1N1C(=O)C(SC(C)C)=C(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 3-(4-nitrophenyl)-4-propan-2-ylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is KMUYGAHEYWLKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-4-13-29-18-8-6-5-7-17(18)23-21(25)19(20(22(23)26)30-14(2)3)15-9-11-16(12-10-15)24(27)28/h5-12,14H,4,13H2,1-3H3.
What are the key properties of 3-(4-nitrophenyl)-4-propan-2-ylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione?
3-(4-nitrophenyl)-4-propan-2-ylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 426.49 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-4-propan-2-ylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110542530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).