(3aS,7aR)-2-[4-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C22H18Cl2N2O4 — CID 1114628

IUPAC(3aS,7aR)-2-[4-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC(Cl)=CC[C@H]2C(=O)N1c1ccc(N2C(=O)[C@H]3CC=C(Cl)C[C@H]3C2=O)cc1
InChIInChI=1S/C22H18Cl2N2O4/c23-11-1-7-15-17(9-11)21(29)25(19(15)27)13-3-5-14(6-4-13)26-20(28)16-8-2-12(24)10-18(16)22(26)30/h1-6,15-18H,7-10H2/t15-,16+,17+,18-
InChIKeyLLATXXZJLCJMCN-FZDBZEDMSA-N
MW445.30 g/mol
LogP3.73
Rot. Bonds2

About (3aS,7aR)-2-[4-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-2-[4-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 1114628) has the molecular formula C22H18Cl2N2O4 and a molecular weight of 445.30 g/mol. Its IUPAC name is (3aS,7aR)-2-[4-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[4-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID1114628
Molecular FormulaC22H18Cl2N2O4
Molecular Weight445.30 g/mol
Exact Mass444.06
IUPAC Name(3aS,7aR)-2-[4-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC(Cl)=CC[C@H]2C(=O)N1c1ccc(N2C(=O)[C@H]3CC=C(Cl)C[C@H]3C2=O)cc1
InChIInChI=1S/C22H18Cl2N2O4/c23-11-1-7-15-17(9-11)21(29)25(19(15)27)13-3-5-14(6-4-13)26-20(28)16-8-2-12(24)10-18(16)22(26)30/h1-6,15-18H,7-10H2/t15-,16+,17+,18-
InChIKeyLLATXXZJLCJMCN-FZDBZEDMSA-N
XLogP3.73
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid
CID 873987
2-(4-chlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 19166338
5-chloro-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2870981
2-[4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfonylguanidine
CID 6556236
(3aS,7aR)-5-chloro-2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 890210
4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)benzamide
CID 3137721
(3aR,7aS)-5-chloro-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 802566
3-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 6952927
(3aS,7aR)-2-(3,4-dichlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6991136
(3aS,7aS)-2-(4-chlorophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 964694
(E)-3-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]prop-2-enoic acid
CID 6543388
(3aR,7aR)-5-chloro-2-(1H-1,2,4-triazol-5-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 712728

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[4-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[4-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 1114628) is (3aS,7aR)-2-[4-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[4-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[4-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC(Cl)=CC[C@H]2C(=O)N1c1ccc(N2C(=O)[C@H]3CC=C(Cl)C[C@H]3C2=O)cc1.
What is the InChIKey of (3aS,7aR)-2-[4-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is LLATXXZJLCJMCN-FZDBZEDMSA-N. The full InChI is InChI=1S/C22H18Cl2N2O4/c23-11-1-7-15-17(9-11)21(29)25(19(15)27)13-3-5-14(6-4-13)26-20(28)16-8-2-12(24)10-18(16)22(26)30/h1-6,15-18H,7-10H2/t15-,16+,17+,18-.
What are the key properties of (3aS,7aR)-2-[4-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-[4-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 445.30 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[4-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 1114628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).