1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone

C31H30ClN3O4 — CID 4570149

IUPAC1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone
SMILESCOc1ccc(-n2c(-c3ccc(Cl)cc3)cc(C(=O)N3CCN(C(=O)COc4ccccc4)CC3)c2C)cc1
InChIInChI=1S/C31H30ClN3O4/c1-22-28(31(37)34-18-16-33(17-19-34)30(36)21-39-27-6-4-3-5-7-27)20-29(23-8-10-24(32)11-9-23)35(22)25-12-14-26(38-2)15-13-25/h3-15,20H,16-19,21H2,1-2H3
InChIKeyJMNYOONESVYZQR-UHFFFAOYSA-N
MW544.05 g/mol
LogP5.48
Rot. Bonds7

About 1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone

1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone (PubChem CID 4570149) has the molecular formula C31H30ClN3O4 and a molecular weight of 544.05 g/mol. Its IUPAC name is 1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone
PubChem CID4570149
Molecular FormulaC31H30ClN3O4
Molecular Weight544.05 g/mol
Exact Mass543.19
IUPAC Name1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone
SMILESCOc1ccc(-n2c(-c3ccc(Cl)cc3)cc(C(=O)N3CCN(C(=O)COc4ccccc4)CC3)c2C)cc1
InChIInChI=1S/C31H30ClN3O4/c1-22-28(31(37)34-18-16-33(17-19-34)30(36)21-39-27-6-4-3-5-7-27)20-29(23-8-10-24(32)11-9-23)35(22)25-12-14-26(38-2)15-13-25/h3-15,20H,16-19,21H2,1-2H3
InChIKeyJMNYOONESVYZQR-UHFFFAOYSA-N
XLogP5.48
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.05
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone
CID 4273924
1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]propan-1-one
CID 3486624
[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42785656
[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 42785655
1-[4-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 7231152
1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 42792065
[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 42665897
[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 42792027
N-(4-chlorophenyl)-4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42789101
(3,4-dichlorophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone
CID 42666445
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
CID 4571098
2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 1074737

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone (CID 4570149) is 1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone is COc1ccc(-n2c(-c3ccc(Cl)cc3)cc(C(=O)N3CCN(C(=O)COc4ccccc4)CC3)c2C)cc1.
What is the InChIKey of 1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is JMNYOONESVYZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O4/c1-22-28(31(37)34-18-16-33(17-19-34)30(36)21-39-27-6-4-3-5-7-27)20-29(23-8-10-24(32)11-9-23)35(22)25-12-14-26(38-2)15-13-25/h3-15,20H,16-19,21H2,1-2H3.
What are the key properties of 1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone?
1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 544.05 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 4570149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).