3-[bis(2-methoxyethyl)amino]-4-(2,4-dimethylphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione

C25H29FN2O4 — CID 110578916

IUPAC3-[bis(2-methoxyethyl)amino]-4-(2,4-dimethylphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
SMILESCOCCN(CCOC)C1=C(c2ccc(C)cc2C)C(=O)N(Cc2ccccc2F)C1=O
InChIInChI=1S/C25H29FN2O4/c1-17-9-10-20(18(2)15-17)22-23(27(11-13-31-3)12-14-32-4)25(30)28(24(22)29)16-19-7-5-6-8-21(19)26/h5-10,15H,11-14,16H2,1-4H3
InChIKeyRGLFKTGJADXAAE-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.32
Rot. Bonds10

About 3-[bis(2-methoxyethyl)amino]-4-(2,4-dimethylphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione

3-[bis(2-methoxyethyl)amino]-4-(2,4-dimethylphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione (PubChem CID 110578916) has the molecular formula C25H29FN2O4 and a molecular weight of 440.52 g/mol. Its IUPAC name is 3-[bis(2-methoxyethyl)amino]-4-(2,4-dimethylphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[bis(2-methoxyethyl)amino]-4-(2,4-dimethylphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
PubChem CID110578916
Molecular FormulaC25H29FN2O4
Molecular Weight440.52 g/mol
Exact Mass440.21
IUPAC Name3-[bis(2-methoxyethyl)amino]-4-(2,4-dimethylphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
SMILESCOCCN(CCOC)C1=C(c2ccc(C)cc2C)C(=O)N(Cc2ccccc2F)C1=O
InChIInChI=1S/C25H29FN2O4/c1-17-9-10-20(18(2)15-17)22-23(27(11-13-31-3)12-14-32-4)25(30)28(24(22)29)16-19-7-5-6-8-21(19)26/h5-10,15H,11-14,16H2,1-4H3
InChIKeyRGLFKTGJADXAAE-UHFFFAOYSA-N
XLogP3.32
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-methoxyethyl)amino]-4-(2,4-dimethylphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione?
The IUPAC name of 3-[bis(2-methoxyethyl)amino]-4-(2,4-dimethylphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione (CID 110578916) is 3-[bis(2-methoxyethyl)amino]-4-(2,4-dimethylphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-[bis(2-methoxyethyl)amino]-4-(2,4-dimethylphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 3-[bis(2-methoxyethyl)amino]-4-(2,4-dimethylphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione is COCCN(CCOC)C1=C(c2ccc(C)cc2C)C(=O)N(Cc2ccccc2F)C1=O.
What is the InChIKey of 3-[bis(2-methoxyethyl)amino]-4-(2,4-dimethylphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione?
The InChIKey is RGLFKTGJADXAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O4/c1-17-9-10-20(18(2)15-17)22-23(27(11-13-31-3)12-14-32-4)25(30)28(24(22)29)16-19-7-5-6-8-21(19)26/h5-10,15H,11-14,16H2,1-4H3.
What are the key properties of 3-[bis(2-methoxyethyl)amino]-4-(2,4-dimethylphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione?
3-[bis(2-methoxyethyl)amino]-4-(2,4-dimethylphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione has a molecular weight of 440.52 g/mol, XLogP of 3.32, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-methoxyethyl)amino]-4-(2,4-dimethylphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 110578916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).