2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(1-phenylethyl)acetamide

C28H26ClN3O4 — CID 4614673

IUPAC2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(1-phenylethyl)acetamide
SMILESCCOc1ccc(N2C(=O)C(Cl)=C(Nc3ccc(CC(=O)NC(C)c4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C28H26ClN3O4/c1-3-36-23-15-13-22(14-16-23)32-27(34)25(29)26(28(32)35)31-21-11-9-19(10-12-21)17-24(33)30-18(2)20-7-5-4-6-8-20/h4-16,18,31H,3,17H2,1-2H3,(H,30,33)
InChIKeyWZDFTCLSVJVNMR-UHFFFAOYSA-N
MW503.99 g/mol
LogP4.94
Rot. Bonds9

About 2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(1-phenylethyl)acetamide

2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(1-phenylethyl)acetamide (PubChem CID 4614673) has the molecular formula C28H26ClN3O4 and a molecular weight of 503.99 g/mol. Its IUPAC name is 2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(1-phenylethyl)acetamide
PubChem CID4614673
Molecular FormulaC28H26ClN3O4
Molecular Weight503.99 g/mol
Exact Mass503.16
IUPAC Name2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(1-phenylethyl)acetamide
SMILESCCOc1ccc(N2C(=O)C(Cl)=C(Nc3ccc(CC(=O)NC(C)c4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C28H26ClN3O4/c1-3-36-23-15-13-22(14-16-23)32-27(34)25(29)26(28(32)35)31-21-11-9-19(10-12-21)17-24(33)30-18(2)20-7-5-4-6-8-20/h4-16,18,31H,3,17H2,1-2H3,(H,30,33)
InChIKeyWZDFTCLSVJVNMR-UHFFFAOYSA-N
XLogP4.94
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.99
LogP ≤ 54.94
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

2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide
CID 1408535
3-chloro-4-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]anilino]-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 1408516
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-phenylacetamide
CID 880798
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 92538097
4-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(1-phenylethyl)benzamide
CID 5071532
N-benzhydryl-2-(4-ethoxyphenyl)acetamide
CID 26735218
2-[4-(4-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]-N-(1-phenylethyl)acetamide
CID 51369913
3-(4-ethoxyanilino)-4-(2-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110598526
3-chloro-4-(2-ethoxyanilino)-1-(4-ethylphenyl)pyrrole-2,5-dione
CID 1186141
N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-phenylsulfanylacetamide
CID 28954114
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 1178263
3-(4-ethoxyphenyl)-4-(4-ethylanilino)-1-(4-ethylphenyl)pyrrole-2,5-dione
CID 110588217

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(1-phenylethyl)acetamide (CID 4614673) is 2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(1-phenylethyl)acetamide is CCOc1ccc(N2C(=O)C(Cl)=C(Nc3ccc(CC(=O)NC(C)c4ccccc4)cc3)C2=O)cc1.
What is the InChIKey of 2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(1-phenylethyl)acetamide?
The InChIKey is WZDFTCLSVJVNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O4/c1-3-36-23-15-13-22(14-16-23)32-27(34)25(29)26(28(32)35)31-21-11-9-19(10-12-21)17-24(33)30-18(2)20-7-5-4-6-8-20/h4-16,18,31H,3,17H2,1-2H3,(H,30,33).
What are the key properties of 2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(1-phenylethyl)acetamide?
2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(1-phenylethyl)acetamide has a molecular weight of 503.99 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 4614673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).