N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[2-(2,4-dichlorophenyl)-2-oxoethyl]benzamide

C23H17Cl3N2O4 — CID 28985059

IUPACN-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[2-(2,4-dichlorophenyl)-2-oxoethyl]benzamide
SMILESO=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H17Cl3N2O4/c24-13-9-10-16(19(26)11-13)20(29)12-27(21(30)17-7-3-4-8-18(17)25)28-22(31)14-5-1-2-6-15(14)23(28)32/h1-4,7-11,14-15H,5-6,12H2/t14-,15+
InChIKeyMUSLNZNEZJOQQY-GASCZTMLSA-N
MW491.76 g/mol
LogP4.84
Rot. Bonds5

About N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[2-(2,4-dichlorophenyl)-2-oxoethyl]benzamide

N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[2-(2,4-dichlorophenyl)-2-oxoethyl]benzamide (PubChem CID 28985059) has the molecular formula C23H17Cl3N2O4 and a molecular weight of 491.76 g/mol. Its IUPAC name is N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[2-(2,4-dichlorophenyl)-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[2-(2,4-dichlorophenyl)-2-oxoethyl]benzamide
PubChem CID28985059
Molecular FormulaC23H17Cl3N2O4
Molecular Weight491.76 g/mol
Exact Mass490.03
IUPAC NameN-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[2-(2,4-dichlorophenyl)-2-oxoethyl]benzamide
SMILESO=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H17Cl3N2O4/c24-13-9-10-16(19(26)11-13)20(29)12-27(21(30)17-7-3-4-8-18(17)25)28-22(31)14-5-1-2-6-15(14)23(28)32/h1-4,7-11,14-15H,5-6,12H2/t14-,15+
InChIKeyMUSLNZNEZJOQQY-GASCZTMLSA-N
XLogP4.84
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.76
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(4-chlorophenyl)methyl]benzamide
CID 124579351
N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-(2-oxo-2-thiophen-2-ylethyl)benzamide
CID 2301851
N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-[2-(4-fluorophenyl)-2-oxoethyl]benzamide
CID 124558214
N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chloro-N-[2-(3-methoxyphenyl)-2-oxoethyl]benzamide
CID 51578367
2,4-dichloro-N-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[2-(4-nitrophenyl)-2-oxoethyl]benzamide
CID 6554587
N-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2-chlorophenyl)methyl]benzamide
CID 124579112
N-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2-chlorophenyl)methyl]benzamide
CID 124579111
N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chloro-N-[(2-fluorophenyl)methyl]benzamide
CID 7366957
N-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichloro-N-phenacylbenzamide
CID 92543088
2-[cyclopropyl(ethyl)amino]-1-(2,4-dichlorophenyl)ethanone
CID 43794977
N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl]benzamide
CID 27791230
2,4-dichloro-N-[2-[(2-chlorobenzoyl)amino]ethyl]benzamide
CID 46433349

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[2-(2,4-dichlorophenyl)-2-oxoethyl]benzamide?
The IUPAC name of N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[2-(2,4-dichlorophenyl)-2-oxoethyl]benzamide (CID 28985059) is N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[2-(2,4-dichlorophenyl)-2-oxoethyl]benzamide.
What is the SMILES notation for N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[2-(2,4-dichlorophenyl)-2-oxoethyl]benzamide?
The canonical SMILES for N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[2-(2,4-dichlorophenyl)-2-oxoethyl]benzamide is O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[2-(2,4-dichlorophenyl)-2-oxoethyl]benzamide?
The InChIKey is MUSLNZNEZJOQQY-GASCZTMLSA-N. The full InChI is InChI=1S/C23H17Cl3N2O4/c24-13-9-10-16(19(26)11-13)20(29)12-27(21(30)17-7-3-4-8-18(17)25)28-22(31)14-5-1-2-6-15(14)23(28)32/h1-4,7-11,14-15H,5-6,12H2/t14-,15+.
What are the key properties of N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[2-(2,4-dichlorophenyl)-2-oxoethyl]benzamide?
N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[2-(2,4-dichlorophenyl)-2-oxoethyl]benzamide has a molecular weight of 491.76 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[2-(2,4-dichlorophenyl)-2-oxoethyl]benzamide is sourced from PubChem (CID 28985059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).