4-[[4-chloro-1-(3,4-dichlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzamide

C22H18Cl3N3O4 — CID 4050970

IUPAC4-[[4-chloro-1-(3,4-dichlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1ccc(NC2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C22H18Cl3N3O4/c23-16-8-7-14(10-17(16)24)28-21(30)18(25)19(22(28)31)27-13-5-3-12(4-6-13)20(29)26-11-15-2-1-9-32-15/h3-8,10,15,27H,1-2,9,11H2,(H,26,29)
InChIKeyOYAGABFWFOIPJR-UHFFFAOYSA-N
MW494.76 g/mol
LogP4.34
Rot. Bonds6

About 4-[[4-chloro-1-(3,4-dichlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzamide

4-[[4-chloro-1-(3,4-dichlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 4050970) has the molecular formula C22H18Cl3N3O4 and a molecular weight of 494.76 g/mol. Its IUPAC name is 4-[[4-chloro-1-(3,4-dichlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[4-chloro-1-(3,4-dichlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID4050970
Molecular FormulaC22H18Cl3N3O4
Molecular Weight494.76 g/mol
Exact Mass493.04
IUPAC Name4-[[4-chloro-1-(3,4-dichlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1ccc(NC2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C22H18Cl3N3O4/c23-16-8-7-14(10-17(16)24)28-21(30)18(25)19(22(28)31)27-13-5-3-12(4-6-13)20(29)26-11-15-2-1-9-32-15/h3-8,10,15,27H,1-2,9,11H2,(H,26,29)
InChIKeyOYAGABFWFOIPJR-UHFFFAOYSA-N
XLogP4.34
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.76
LogP ≤ 54.34
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-chloro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide
CID 2967010
1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]isoindole-5-carboxamide
CID 28958348
2-chloro-N-[[(2R)-oxolan-2-yl]methyl]-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 42347700
3-chloro-1-(4-chlorophenyl)-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione
CID 4124404
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 99780202
1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]isoindole-5-carboxamide
CID 41340050
4-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 42906161
4-chloro-N-[[(2R)-oxolan-2-yl]methyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 42347574
4-imidazol-1-yl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 31532997
4-imidazol-1-yl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 31532996
1-(4-bromophenyl)-3-chloro-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione
CID 3566422
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 6552529

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-1-(3,4-dichlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-[[4-chloro-1-(3,4-dichlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzamide (CID 4050970) is 4-[[4-chloro-1-(3,4-dichlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[[4-chloro-1-(3,4-dichlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-[[4-chloro-1-(3,4-dichlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzamide is O=C(NCC1CCCO1)c1ccc(NC2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1.
What is the InChIKey of 4-[[4-chloro-1-(3,4-dichlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is OYAGABFWFOIPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3N3O4/c23-16-8-7-14(10-17(16)24)28-21(30)18(25)19(22(28)31)27-13-5-3-12(4-6-13)20(29)26-11-15-2-1-9-32-15/h3-8,10,15,27H,1-2,9,11H2,(H,26,29).
What are the key properties of 4-[[4-chloro-1-(3,4-dichlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzamide?
4-[[4-chloro-1-(3,4-dichlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 494.76 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-1-(3,4-dichlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 4050970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).