1-(1,3-benzodioxol-5-ylmethyl)-3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)pyrrole-2,5-dione

C27H23FN2O4 — CID 110543399

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2ccc(F)cc2)C(=O)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C27H23FN2O4/c1-2-29(15-18-6-4-3-5-7-18)25-24(20-9-11-21(28)12-10-20)26(31)30(27(25)32)16-19-8-13-22-23(14-19)34-17-33-22/h3-14H,2,15-17H2,1H3
InChIKeyDWRHQODMXYPVTF-UHFFFAOYSA-N
MW458.49 g/mol
LogP4.36
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)pyrrole-2,5-dione

1-(1,3-benzodioxol-5-ylmethyl)-3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110543399) has the molecular formula C27H23FN2O4 and a molecular weight of 458.49 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110543399
Molecular FormulaC27H23FN2O4
Molecular Weight458.49 g/mol
Exact Mass458.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2ccc(F)cc2)C(=O)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C27H23FN2O4/c1-2-29(15-18-6-4-3-5-7-18)25-24(20-9-11-21(28)12-10-20)26(31)30(27(25)32)16-19-8-13-22-23(14-19)34-17-33-22/h3-14H,2,15-17H2,1H3
InChIKeyDWRHQODMXYPVTF-UHFFFAOYSA-N
XLogP4.36
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl(ethyl)amino]-1-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572801
1-(1,3-benzodioxol-5-ylmethyl)-3-benzylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543412
3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
CID 110543180
3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110544202
3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110569288
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110543391
3-[benzyl(ethyl)amino]-1-(2,5-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545988
3-[benzyl(ethyl)amino]-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110558909
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110543387
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586086
3-[benzyl(ethyl)amino]-1-ethyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572443
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543392

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110543399) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)pyrrole-2,5-dione is CCN(Cc1ccccc1)C1=C(c2ccc(F)cc2)C(=O)N(Cc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is DWRHQODMXYPVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O4/c1-2-29(15-18-6-4-3-5-7-18)25-24(20-9-11-21(28)12-10-20)26(31)30(27(25)32)16-19-8-13-22-23(14-19)34-17-33-22/h3-14H,2,15-17H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)pyrrole-2,5-dione?
1-(1,3-benzodioxol-5-ylmethyl)-3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 458.49 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110543399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).