(3aR,9aR)-2-[2-[(3aR,9aR)-5,6,7,8-tetrachloro-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl]ethyl]-5,6,7,8-tetrachloro-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione

C26H16Cl8N2O4 — CID 124922900

IUPAC(3aR,9aR)-2-[2-[(3aR,9aR)-5,6,7,8-tetrachloro-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl]ethyl]-5,6,7,8-tetrachloro-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione
SMILESO=C1[C@@H]2Cc3c(Cl)c(Cl)c(Cl)c(Cl)c3C[C@H]2C(=O)N1CCN1C(=O)[C@@H]2Cc3c(Cl)c(Cl)c(Cl)c(Cl)c3C[C@H]2C1=O
InChIInChI=1S/C26H16Cl8N2O4/c27-15-7-3-11-12(4-8(7)16(28)20(32)19(15)31)24(38)35(23(11)37)1-2-36-25(39)13-5-9-10(6-14(13)26(36)40)18(30)22(34)21(33)17(9)29/h11-14H,1-6H2/t11-,12-,13-,14-/m1/s1
InChIKeyBETKGGXHLKAQEE-AAVRWANBSA-N
MW704.05 g/mol
LogP7.01
Rot. Bonds3

About (3aR,9aR)-2-[2-[(3aR,9aR)-5,6,7,8-tetrachloro-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl]ethyl]-5,6,7,8-tetrachloro-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione

(3aR,9aR)-2-[2-[(3aR,9aR)-5,6,7,8-tetrachloro-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl]ethyl]-5,6,7,8-tetrachloro-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione (PubChem CID 124922900) has the molecular formula C26H16Cl8N2O4 and a molecular weight of 704.05 g/mol. Its IUPAC name is (3aR,9aR)-2-[2-[(3aR,9aR)-5,6,7,8-tetrachloro-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl]ethyl]-5,6,7,8-tetrachloro-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,9aR)-2-[2-[(3aR,9aR)-5,6,7,8-tetrachloro-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl]ethyl]-5,6,7,8-tetrachloro-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione
PubChem CID124922900
Molecular FormulaC26H16Cl8N2O4
Molecular Weight704.05 g/mol
Exact Mass699.86
IUPAC Name(3aR,9aR)-2-[2-[(3aR,9aR)-5,6,7,8-tetrachloro-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl]ethyl]-5,6,7,8-tetrachloro-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione
SMILESO=C1[C@@H]2Cc3c(Cl)c(Cl)c(Cl)c(Cl)c3C[C@H]2C(=O)N1CCN1C(=O)[C@@H]2Cc3c(Cl)c(Cl)c(Cl)c(Cl)c3C[C@H]2C1=O
InChIInChI=1S/C26H16Cl8N2O4/c27-15-7-3-11-12(4-8(7)16(28)20(32)19(15)31)24(38)35(23(11)37)1-2-36-25(39)13-5-9-10(6-14(13)26(36)40)18(30)22(34)21(33)17(9)29/h11-14H,1-6H2/t11-,12-,13-,14-/m1/s1
InChIKeyBETKGGXHLKAQEE-AAVRWANBSA-N
XLogP7.01
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.05
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aR,9aR)-2-[2-[(3aR,9aR)-5,6,7,8-tetrachloro-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl]ethyl]-5,6,7,8-tetrachloro-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione with MolForge

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Related Compounds

(3aS,7aR)-5,6-dimethyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2225697
(3aS,7aR)-5-chloro-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 712391
5-chloro-2-(2-piperidin-1-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride
CID 90485172
(3aR,7aS)-5-chloro-2-(4-hydroxybutyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7006324
5-chloro-2-[2-(dimethylamino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride
CID 126476507
2-(2-methoxyethyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2975751
(3aS,7aR)-2-[3-[4-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperazin-1-yl]-3-oxopropyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98138120
(3aR,7aR)-2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 126383749
2-ethyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2954371
5-chloro-2-[3-(4-propylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 45127943
2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2732202
(3aR,7aR)-2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6925071

Frequently Asked Questions

What is the IUPAC name of (3aR,9aR)-2-[2-[(3aR,9aR)-5,6,7,8-tetrachloro-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl]ethyl]-5,6,7,8-tetrachloro-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione?
The IUPAC name of (3aR,9aR)-2-[2-[(3aR,9aR)-5,6,7,8-tetrachloro-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl]ethyl]-5,6,7,8-tetrachloro-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione (CID 124922900) is (3aR,9aR)-2-[2-[(3aR,9aR)-5,6,7,8-tetrachloro-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl]ethyl]-5,6,7,8-tetrachloro-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione.
What is the SMILES notation for (3aR,9aR)-2-[2-[(3aR,9aR)-5,6,7,8-tetrachloro-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl]ethyl]-5,6,7,8-tetrachloro-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione?
The canonical SMILES for (3aR,9aR)-2-[2-[(3aR,9aR)-5,6,7,8-tetrachloro-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl]ethyl]-5,6,7,8-tetrachloro-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione is O=C1[C@@H]2Cc3c(Cl)c(Cl)c(Cl)c(Cl)c3C[C@H]2C(=O)N1CCN1C(=O)[C@@H]2Cc3c(Cl)c(Cl)c(Cl)c(Cl)c3C[C@H]2C1=O.
What is the InChIKey of (3aR,9aR)-2-[2-[(3aR,9aR)-5,6,7,8-tetrachloro-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl]ethyl]-5,6,7,8-tetrachloro-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione?
The InChIKey is BETKGGXHLKAQEE-AAVRWANBSA-N. The full InChI is InChI=1S/C26H16Cl8N2O4/c27-15-7-3-11-12(4-8(7)16(28)20(32)19(15)31)24(38)35(23(11)37)1-2-36-25(39)13-5-9-10(6-14(13)26(36)40)18(30)22(34)21(33)17(9)29/h11-14H,1-6H2/t11-,12-,13-,14-/m1/s1.
What are the key properties of (3aR,9aR)-2-[2-[(3aR,9aR)-5,6,7,8-tetrachloro-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl]ethyl]-5,6,7,8-tetrachloro-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione?
(3aR,9aR)-2-[2-[(3aR,9aR)-5,6,7,8-tetrachloro-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl]ethyl]-5,6,7,8-tetrachloro-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione has a molecular weight of 704.05 g/mol, XLogP of 7.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aR)-2-[2-[(3aR,9aR)-5,6,7,8-tetrachloro-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl]ethyl]-5,6,7,8-tetrachloro-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione is sourced from PubChem (CID 124922900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).