3-(3-ethoxyanilino)-1-naphthalen-1-yl-4-phenylpyrrole-2,5-dione

C28H22N2O3 — CID 110595704

IUPAC3-(3-ethoxyanilino)-1-naphthalen-1-yl-4-phenylpyrrole-2,5-dione
SMILESCCOc1cccc(NC2=C(c3ccccc3)C(=O)N(c3cccc4ccccc34)C2=O)c1
InChIInChI=1S/C28H22N2O3/c1-2-33-22-15-9-14-21(18-22)29-26-25(20-11-4-3-5-12-20)27(31)30(28(26)32)24-17-8-13-19-10-6-7-16-23(19)24/h3-18,29H,2H2,1H3
InChIKeyQFDMDKLIFKCBMC-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.64
Rot. Bonds6

About 3-(3-ethoxyanilino)-1-naphthalen-1-yl-4-phenylpyrrole-2,5-dione

3-(3-ethoxyanilino)-1-naphthalen-1-yl-4-phenylpyrrole-2,5-dione (PubChem CID 110595704) has the molecular formula C28H22N2O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 3-(3-ethoxyanilino)-1-naphthalen-1-yl-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-ethoxyanilino)-1-naphthalen-1-yl-4-phenylpyrrole-2,5-dione
PubChem CID110595704
Molecular FormulaC28H22N2O3
Molecular Weight434.50 g/mol
Exact Mass434.16
IUPAC Name3-(3-ethoxyanilino)-1-naphthalen-1-yl-4-phenylpyrrole-2,5-dione
SMILESCCOc1cccc(NC2=C(c3ccccc3)C(=O)N(c3cccc4ccccc34)C2=O)c1
InChIInChI=1S/C28H22N2O3/c1-2-33-22-15-9-14-21(18-22)29-26-25(20-11-4-3-5-12-20)27(31)30(28(26)32)24-17-8-13-19-10-6-7-16-23(19)24/h3-18,29H,2H2,1H3
InChIKeyQFDMDKLIFKCBMC-UHFFFAOYSA-N
XLogP5.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(3-ethoxyanilino)-1-(2-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110595199
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110595355
3-(3-ethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593295
1-(2-methylphenyl)-3-phenyl-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110596058
3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione
CID 110593607
3-(4-chlorophenyl)-1-(2,3-dimethylphenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione
CID 110599850
3-anilino-1-(2-ethoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593309
3-anilino-4-(4-ethoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110588436
1-(2,4-dimethylphenyl)-3-(3-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587370
1-(5-chloro-2-methylphenyl)-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593334
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586919
3-anilino-4-(4-chlorophenyl)-1-(3-ethoxyphenyl)pyrrole-2,5-dione
CID 110599011

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyanilino)-1-naphthalen-1-yl-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(3-ethoxyanilino)-1-naphthalen-1-yl-4-phenylpyrrole-2,5-dione (CID 110595704) is 3-(3-ethoxyanilino)-1-naphthalen-1-yl-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3-ethoxyanilino)-1-naphthalen-1-yl-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(3-ethoxyanilino)-1-naphthalen-1-yl-4-phenylpyrrole-2,5-dione is CCOc1cccc(NC2=C(c3ccccc3)C(=O)N(c3cccc4ccccc34)C2=O)c1.
What is the InChIKey of 3-(3-ethoxyanilino)-1-naphthalen-1-yl-4-phenylpyrrole-2,5-dione?
The InChIKey is QFDMDKLIFKCBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O3/c1-2-33-22-15-9-14-21(18-22)29-26-25(20-11-4-3-5-12-20)27(31)30(28(26)32)24-17-8-13-19-10-6-7-16-23(19)24/h3-18,29H,2H2,1H3.
What are the key properties of 3-(3-ethoxyanilino)-1-naphthalen-1-yl-4-phenylpyrrole-2,5-dione?
3-(3-ethoxyanilino)-1-naphthalen-1-yl-4-phenylpyrrole-2,5-dione has a molecular weight of 434.50 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyanilino)-1-naphthalen-1-yl-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110595704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).