1-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione

C21H21FN2O5 — CID 110542939

IUPAC1-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
SMILESCOc1cc(OC)cc(N2C(=O)C(c3ccc(F)cc3)=C(N(C)CCO)C2=O)c1
InChIInChI=1S/C21H21FN2O5/c1-23(8-9-25)19-18(13-4-6-14(22)7-5-13)20(26)24(21(19)27)15-10-16(28-2)12-17(11-15)29-3/h4-7,10-12,25H,8-9H2,1-3H3
InChIKeyCFOGPNUYUUBCPC-UHFFFAOYSA-N
MW400.41 g/mol
LogP2.05
Rot. Bonds7

About 1-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione

1-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione (PubChem CID 110542939) has the molecular formula C21H21FN2O5 and a molecular weight of 400.41 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
PubChem CID110542939
Molecular FormulaC21H21FN2O5
Molecular Weight400.41 g/mol
Exact Mass400.14
IUPAC Name1-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
SMILESCOc1cc(OC)cc(N2C(=O)C(c3ccc(F)cc3)=C(N(C)CCO)C2=O)c1
InChIInChI=1S/C21H21FN2O5/c1-23(8-9-25)19-18(13-4-6-14(22)7-5-13)20(26)24(21(19)27)15-10-16(28-2)12-17(11-15)29-3/h4-7,10-12,25H,8-9H2,1-3H3
InChIKeyCFOGPNUYUUBCPC-UHFFFAOYSA-N
XLogP2.05
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110545509
1-(3-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557062
1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110548184
3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110542908
1-[4-(dimethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555753
1-(3-bromophenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110544594
3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110549722
3-[2-hydroxyethyl(methyl)amino]-1-(4-methoxyphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551703
1-(3-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551635
1-(2,4-difluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110576263
1-(2,5-difluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110576280
1-(5-chloro-2-methylphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557285

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione (CID 110542939) is 1-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione is COc1cc(OC)cc(N2C(=O)C(c3ccc(F)cc3)=C(N(C)CCO)C2=O)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione?
The InChIKey is CFOGPNUYUUBCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O5/c1-23(8-9-25)19-18(13-4-6-14(22)7-5-13)20(26)24(21(19)27)15-10-16(28-2)12-17(11-15)29-3/h4-7,10-12,25H,8-9H2,1-3H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione?
1-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione has a molecular weight of 400.41 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione is sourced from PubChem (CID 110542939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).