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

C27H25FN2O3 — CID 110545737

IUPAC3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2ccc(F)cc2)C(=O)N(c2cc(C)ccc2OC)C1=O
InChIInChI=1S/C27H25FN2O3/c1-4-29(17-19-8-6-5-7-9-19)25-24(20-11-13-21(28)14-12-20)26(31)30(27(25)32)22-16-18(2)10-15-23(22)33-3/h5-16H,4,17H2,1-3H3
InChIKeyFWIZDDCVCWSYAI-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.95
Rot. Bonds7

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

3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione (PubChem CID 110545737) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione
PubChem CID110545737
Molecular FormulaC27H25FN2O3
Molecular Weight444.51 g/mol
Exact Mass444.18
IUPAC Name3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2ccc(F)cc2)C(=O)N(c2cc(C)ccc2OC)C1=O
InChIInChI=1S/C27H25FN2O3/c1-4-29(17-19-8-6-5-7-9-19)25-24(20-11-13-21(28)14-12-20)26(31)30(27(25)32)22-16-18(2)10-15-23(22)33-3/h5-16H,4,17H2,1-3H3
InChIKeyFWIZDDCVCWSYAI-UHFFFAOYSA-N
XLogP4.95
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl(ethyl)amino]-4-(3,4-dimethylphenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110550529
3-[benzyl(ethyl)amino]-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555175
3-[benzyl(ethyl)amino]-1-(2,5-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545988
3-[benzyl(ethyl)amino]-1-(3,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571586
3-[benzyl(ethyl)amino]-1-(2,4-dimethylphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550669
3-[benzyl(ethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110560487
3-[benzyl(ethyl)amino]-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544567
3-[benzyl(ethyl)amino]-1-(3,4-dimethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110561484
3-[benzyl(ethyl)amino]-1-(2,4-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550864
3-[benzyl(ethyl)amino]-1-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572801
3-[benzyl(ethyl)amino]-1-(5-chloro-2-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573570
3-[benzyl(ethyl)amino]-1-(2,3-dimethylphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550105

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione (CID 110545737) is 3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione is CCN(Cc1ccccc1)C1=C(c2ccc(F)cc2)C(=O)N(c2cc(C)ccc2OC)C1=O.
What is the InChIKey of 3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione?
The InChIKey is FWIZDDCVCWSYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3/c1-4-29(17-19-8-6-5-7-9-19)25-24(20-11-13-21(28)14-12-20)26(31)30(27(25)32)22-16-18(2)10-15-23(22)33-3/h5-16H,4,17H2,1-3H3.
What are the key properties of 3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione?
3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione has a molecular weight of 444.51 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110545737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).