1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione

C24H26ClN3O4 — CID 110565474

IUPAC1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(N2CCN(CCO)CC2)C(=O)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C24H26ClN3O4/c1-32-20-5-3-2-4-19(20)21-22(27-12-10-26(11-13-27)14-15-29)24(31)28(23(21)30)16-17-6-8-18(25)9-7-17/h2-9,29H,10-16H2,1H3
InChIKeyFBJWSMDCSMNTFW-UHFFFAOYSA-N
MW455.94 g/mol
LogP2.24
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione

1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110565474) has the molecular formula C24H26ClN3O4 and a molecular weight of 455.94 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110565474
Molecular FormulaC24H26ClN3O4
Molecular Weight455.94 g/mol
Exact Mass455.16
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(N2CCN(CCO)CC2)C(=O)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C24H26ClN3O4/c1-32-20-5-3-2-4-19(20)21-22(27-12-10-26(11-13-27)14-15-29)24(31)28(23(21)30)16-17-6-8-18(25)9-7-17/h2-9,29H,10-16H2,1H3
InChIKeyFBJWSMDCSMNTFW-UHFFFAOYSA-N
XLogP2.24
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 52.24
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

3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110565444
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1,4-bis(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567460
1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110565346
1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552484
3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110578882
1-benzyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559270
3-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110565691
1-benzyl-3-(2-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110565731
3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110544103
1-(2,4-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567587
1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565344
1-benzyl-3-(4-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110546480

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110565474) is 1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione is COc1ccccc1C1=C(N2CCN(CCO)CC2)C(=O)N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is FBJWSMDCSMNTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O4/c1-32-20-5-3-2-4-19(20)21-22(27-12-10-26(11-13-27)14-15-29)24(31)28(23(21)30)16-17-6-8-18(25)9-7-17/h2-9,29H,10-16H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 455.94 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110565474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).