1-(2,5-difluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

C22H22F2N2O4 — CID 110576280

IUPAC1-(2,5-difluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCC(C)Oc1ccc(C2=C(N(C)CCO)C(=O)N(c3cc(F)ccc3F)C2=O)cc1
InChIInChI=1S/C22H22F2N2O4/c1-13(2)30-16-7-4-14(5-8-16)19-20(25(3)10-11-27)22(29)26(21(19)28)18-12-15(23)6-9-17(18)24/h4-9,12-13,27H,10-11H2,1-3H3
InChIKeyMRTLUADKLXGPPK-UHFFFAOYSA-N
MW416.42 g/mol
LogP2.96
Rot. Bonds7

About 1-(2,5-difluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

1-(2,5-difluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110576280) has the molecular formula C22H22F2N2O4 and a molecular weight of 416.42 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110576280
Molecular FormulaC22H22F2N2O4
Molecular Weight416.42 g/mol
Exact Mass416.15
IUPAC Name1-(2,5-difluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCC(C)Oc1ccc(C2=C(N(C)CCO)C(=O)N(c3cc(F)ccc3F)C2=O)cc1
InChIInChI=1S/C22H22F2N2O4/c1-13(2)30-16-7-4-14(5-8-16)19-20(25(3)10-11-27)22(29)26(21(19)28)18-12-15(23)6-9-17(18)24/h4-9,12-13,27H,10-11H2,1-3H3
InChIKeyMRTLUADKLXGPPK-UHFFFAOYSA-N
XLogP2.96
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-difluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110576263
3-[2-hydroxyethyl(methyl)amino]-1-(2-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110576211
1-(2,5-difluorophenyl)-3-hydroxy-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110582334
1-(2,4-difluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-phenylpyrrole-2,5-dione
CID 110562093
3-[2-hydroxyethyl(methyl)amino]-4-phenyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110561457
1-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110542939
3-(4-chlorophenyl)-1-(2-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110570518
1-(3-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551635
1-(3-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557062
1-(5-chloro-2-methylphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557285
3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110542908
3-[benzyl(methyl)amino]-1-(2,5-difluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110562123

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,5-difluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110576280) is 1-(2,5-difluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is CC(C)Oc1ccc(C2=C(N(C)CCO)C(=O)N(c3cc(F)ccc3F)C2=O)cc1.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is MRTLUADKLXGPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O4/c1-13(2)30-16-7-4-14(5-8-16)19-20(25(3)10-11-27)22(29)26(21(19)28)18-12-15(23)6-9-17(18)24/h4-9,12-13,27H,10-11H2,1-3H3.
What are the key properties of 1-(2,5-difluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
1-(2,5-difluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 416.42 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110576280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).