4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]-N-(2-methoxyphenyl)benzamide

C26H22ClN3O4 — CID 1194917

IUPAC4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)cc1
InChIInChI=1S/C26H22ClN3O4/c1-34-21-10-6-5-9-20(21)29-24(31)18-11-13-19(14-12-18)28-23-22(27)25(32)30(26(23)33)16-15-17-7-3-2-4-8-17/h2-14,28H,15-16H2,1H3,(H,29,31)
InChIKeyBMJYAURIVDSWOI-UHFFFAOYSA-N
MW475.93 g/mol
LogP4.42
Rot. Bonds8

About 4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]-N-(2-methoxyphenyl)benzamide

4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]-N-(2-methoxyphenyl)benzamide (PubChem CID 1194917) has the molecular formula C26H22ClN3O4 and a molecular weight of 475.93 g/mol. Its IUPAC name is 4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]-N-(2-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]-N-(2-methoxyphenyl)benzamide
PubChem CID1194917
Molecular FormulaC26H22ClN3O4
Molecular Weight475.93 g/mol
Exact Mass475.13
IUPAC Name4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)cc1
InChIInChI=1S/C26H22ClN3O4/c1-34-21-10-6-5-9-20(21)29-24(31)18-11-13-19(14-12-18)28-23-22(27)25(32)30(26(23)33)16-15-17-7-3-2-4-8-17/h2-14,28H,15-16H2,1H3,(H,29,31)
InChIKeyBMJYAURIVDSWOI-UHFFFAOYSA-N
XLogP4.42
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]benzoate
CID 1191571
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2-ethylphenyl)benzamide
CID 1194962
3-chloro-4-(4-fluoroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 724968
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-iodophenyl)benzamide
CID 1194956
3-chloro-4-(2-hydroxyanilino)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 724958
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4-dimethylphenyl)benzamide
CID 1194939
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-methoxyphenyl)benzamide
CID 2994520
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4,6-trimethylphenyl)benzamide
CID 1178256
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chlorophenyl)benzamide
CID 1194953
N-(2-methoxyphenyl)-4-[[2-[methyl(3-phenylpropyl)amino]acetyl]amino]benzamide
CID 55850982
N-(2-methoxyphenyl)-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 42502751
N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-4-phenylbenzamide
CID 26522657

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]-N-(2-methoxyphenyl)benzamide?
The IUPAC name of 4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]-N-(2-methoxyphenyl)benzamide (CID 1194917) is 4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]-N-(2-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]-N-(2-methoxyphenyl)benzamide?
The canonical SMILES for 4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]-N-(2-methoxyphenyl)benzamide is COc1ccccc1NC(=O)c1ccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)cc1.
What is the InChIKey of 4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]-N-(2-methoxyphenyl)benzamide?
The InChIKey is BMJYAURIVDSWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O4/c1-34-21-10-6-5-9-20(21)29-24(31)18-11-13-19(14-12-18)28-23-22(27)25(32)30(26(23)33)16-15-17-7-3-2-4-8-17/h2-14,28H,15-16H2,1H3,(H,29,31).
What are the key properties of 4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]-N-(2-methoxyphenyl)benzamide?
4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]-N-(2-methoxyphenyl)benzamide has a molecular weight of 475.93 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]-N-(2-methoxyphenyl)benzamide is sourced from PubChem (CID 1194917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).