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

C22H22ClFN2O4 — CID 110545247

IUPAC3-[bis(2-methoxyethyl)amino]-1-(3-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCOCCN(CCOC)C1=C(c2ccc(F)cc2)C(=O)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C22H22ClFN2O4/c1-29-12-10-25(11-13-30-2)20-19(15-6-8-17(24)9-7-15)21(27)26(22(20)28)18-5-3-4-16(23)14-18/h3-9,14H,10-13H2,1-2H3
InChIKeyFCDMQPQHLZEPJA-UHFFFAOYSA-N
MW432.88 g/mol
LogP3.36
Rot. Bonds9

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

3-[bis(2-methoxyethyl)amino]-1-(3-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110545247) has the molecular formula C22H22ClFN2O4 and a molecular weight of 432.88 g/mol. Its IUPAC name is 3-[bis(2-methoxyethyl)amino]-1-(3-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[bis(2-methoxyethyl)amino]-1-(3-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110545247
Molecular FormulaC22H22ClFN2O4
Molecular Weight432.88 g/mol
Exact Mass432.13
IUPAC Name3-[bis(2-methoxyethyl)amino]-1-(3-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCOCCN(CCOC)C1=C(c2ccc(F)cc2)C(=O)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C22H22ClFN2O4/c1-29-12-10-25(11-13-30-2)20-19(15-6-8-17(24)9-7-15)21(27)26(22(20)28)18-5-3-4-16(23)14-18/h3-9,14H,10-13H2,1-2H3
InChIKeyFCDMQPQHLZEPJA-UHFFFAOYSA-N
XLogP3.36
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 53.36
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-[bis(2-methoxyethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110560491
3-[bis(2-methoxyethyl)amino]-1-(3,4-difluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574671
3-[bis(2-methoxyethyl)amino]-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577493
3-[bis(2-methoxyethyl)amino]-4-(4-fluorophenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110544304
3-[bis(2-methoxyethyl)amino]-4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110543282
3-[benzyl(ethyl)amino]-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544567
3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110570343
3-[bis(2-methoxyethyl)amino]-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione
CID 110569653
3-[bis(2-methoxyethyl)amino]-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110547832
3-[bis(2-methoxyethyl)amino]-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110564973
1-(3-chlorophenyl)-3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587083
1-(3-bromophenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110544594

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-methoxyethyl)amino]-1-(3-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[bis(2-methoxyethyl)amino]-1-(3-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110545247) is 3-[bis(2-methoxyethyl)amino]-1-(3-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[bis(2-methoxyethyl)amino]-1-(3-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[bis(2-methoxyethyl)amino]-1-(3-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione is COCCN(CCOC)C1=C(c2ccc(F)cc2)C(=O)N(c2cccc(Cl)c2)C1=O.
What is the InChIKey of 3-[bis(2-methoxyethyl)amino]-1-(3-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is FCDMQPQHLZEPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O4/c1-29-12-10-25(11-13-30-2)20-19(15-6-8-17(24)9-7-15)21(27)26(22(20)28)18-5-3-4-16(23)14-18/h3-9,14H,10-13H2,1-2H3.
What are the key properties of 3-[bis(2-methoxyethyl)amino]-1-(3-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
3-[bis(2-methoxyethyl)amino]-1-(3-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 432.88 g/mol, XLogP of 3.36, 9 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]-1-(3-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110545247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).