1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione

C26H24N2O5 — CID 110594942

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
SMILESCOc1cccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccc(OC)c(OC)c3)C2=O)c1
InChIInChI=1S/C26H24N2O5/c1-31-20-11-7-10-19(15-20)27-24-23(18-8-5-4-6-9-18)25(29)28(26(24)30)16-17-12-13-21(32-2)22(14-17)33-3/h4-15,27H,16H2,1-3H3
InChIKeyMJDUVBHHRRCHSR-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.10
Rot. Bonds8

About 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione

1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione (PubChem CID 110594942) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
PubChem CID110594942
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
SMILESCOc1cccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccc(OC)c(OC)c3)C2=O)c1
InChIInChI=1S/C26H24N2O5/c1-31-20-11-7-10-19(15-20)27-24-23(18-8-5-4-6-9-18)25(29)28(26(24)30)16-17-12-13-21(32-2)22(14-17)33-3/h4-15,27H,16H2,1-3H3
InChIKeyMJDUVBHHRRCHSR-UHFFFAOYSA-N
XLogP4.10
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594690
3-(3-methoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110592596
1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591258
3-(3-methoxyanilino)-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110593009
3-(3-methoxyanilino)-4-phenyl-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110594168
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594949
1-[(2-chlorophenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594265
3-(3-methoxyanilino)-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione
CID 110594768
3-(3-chloro-4-methoxyanilino)-1-[(4-chlorophenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594252
1-benzyl-3-(3,4-dimethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110596880
3-chloro-1-[(3,4-dimethoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110583454
3-(3-fluoroanilino)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594724

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione (CID 110594942) is 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione is COc1cccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccc(OC)c(OC)c3)C2=O)c1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione?
The InChIKey is MJDUVBHHRRCHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-31-20-11-7-10-19(15-20)27-24-23(18-8-5-4-6-9-18)25(29)28(26(24)30)16-17-12-13-21(32-2)22(14-17)33-3/h4-15,27H,16H2,1-3H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione?
1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione has a molecular weight of 444.49 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110594942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).