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

C27H24ClN3O5 — CID 1408535

IUPAC2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide
SMILESCCOc1ccc(N2C(=O)C(Cl)=C(Nc3ccc(CC(=O)Nc4ccc(OC)cc4)cc3)C2=O)cc1
InChIInChI=1S/C27H24ClN3O5/c1-3-36-22-14-10-20(11-15-22)31-26(33)24(28)25(27(31)34)30-19-6-4-17(5-7-19)16-23(32)29-18-8-12-21(35-2)13-9-18/h4-15,30H,3,16H2,1-2H3,(H,29,32)
InChIKeyKYUBVXIWBYLFHI-UHFFFAOYSA-N
MW505.96 g/mol
LogP4.71
Rot. Bonds9

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

2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 1408535) has the molecular formula C27H24ClN3O5 and a molecular weight of 505.96 g/mol. Its IUPAC name is 2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide
PubChem CID1408535
Molecular FormulaC27H24ClN3O5
Molecular Weight505.96 g/mol
Exact Mass505.14
IUPAC Name2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide
SMILESCCOc1ccc(N2C(=O)C(Cl)=C(Nc3ccc(CC(=O)Nc4ccc(OC)cc4)cc3)C2=O)cc1
InChIInChI=1S/C27H24ClN3O5/c1-3-36-22-14-10-20(11-15-22)31-26(33)24(28)25(27(31)34)30-19-6-4-17(5-7-19)16-23(32)29-18-8-12-21(35-2)13-9-18/h4-15,30H,3,16H2,1-2H3,(H,29,32)
InChIKeyKYUBVXIWBYLFHI-UHFFFAOYSA-N
XLogP4.71
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.96
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1-phenylethyl)acetamide
CID 4614673
2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide
CID 1408344
3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide
CID 1407894
3-chloro-4-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]anilino]-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 1408516
1-(4-ethoxyphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593423
3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide
CID 1407604
3-(4-ethoxyphenyl)-4-(4-methoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110588348
3-(4-ethoxyphenyl)-4-(4-methoxyanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110588392
N-(3-chloro-4-methoxyphenyl)-2-(4-ethoxyphenyl)acetamide
CID 26823011
N-(4-ethoxyphenyl)-2-[(4S)-3-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 40774827
N-(4-ethoxyphenyl)-2-(4-fluorophenyl)acetamide
CID 2289388
2-(4-bromophenyl)-N-(4-ethoxyphenyl)acetamide
CID 2268503

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide (CID 1408535) is 2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide is CCOc1ccc(N2C(=O)C(Cl)=C(Nc3ccc(CC(=O)Nc4ccc(OC)cc4)cc3)C2=O)cc1.
What is the InChIKey of 2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is KYUBVXIWBYLFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O5/c1-3-36-22-14-10-20(11-15-22)31-26(33)24(28)25(27(31)34)30-19-6-4-17(5-7-19)16-23(32)29-18-8-12-21(35-2)13-9-18/h4-15,30H,3,16H2,1-2H3,(H,29,32).
What are the key properties of 2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide?
2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 505.96 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 1408535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).