(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione

C19H19Cl2NO5 — CID 6637084

IUPAC(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione
SMILESC=CC1=CC[C@@]2(Cl)C(=O)N(C)C(=O)[C@@]2(Cl)[C@H]1c1c(OC)cc(O)cc1OC
InChIInChI=1S/C19H19Cl2NO5/c1-5-10-6-7-18(20)16(24)22(2)17(25)19(18,21)15(10)14-12(26-3)8-11(23)9-13(14)27-4/h5-6,8-9,15,23H,1,7H2,2-4H3/t15-,18-,19+/m1/s1
InChIKeyKYYJINWTFITTEJ-LZQZEXGQSA-N
MW412.27 g/mol
LogP2.96
Rot. Bonds4

About (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione

(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione (PubChem CID 6637084) has the molecular formula C19H19Cl2NO5 and a molecular weight of 412.27 g/mol. Its IUPAC name is (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione
PubChem CID6637084
Molecular FormulaC19H19Cl2NO5
Molecular Weight412.27 g/mol
Exact Mass411.06
IUPAC Name(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione
SMILESC=CC1=CC[C@@]2(Cl)C(=O)N(C)C(=O)[C@@]2(Cl)[C@H]1c1c(OC)cc(O)cc1OC
InChIInChI=1S/C19H19Cl2NO5/c1-5-10-6-7-18(20)16(24)22(2)17(25)19(18,21)15(10)14-12(26-3)8-11(23)9-13(14)27-4/h5-6,8-9,15,23H,1,7H2,2-4H3/t15-,18-,19+/m1/s1
InChIKeyKYYJINWTFITTEJ-LZQZEXGQSA-N
XLogP2.96
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione (CID 6637084) is (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione is C=CC1=CC[C@@]2(Cl)C(=O)N(C)C(=O)[C@@]2(Cl)[C@H]1c1c(OC)cc(O)cc1OC.
What is the InChIKey of (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione?
The InChIKey is KYYJINWTFITTEJ-LZQZEXGQSA-N. The full InChI is InChI=1S/C19H19Cl2NO5/c1-5-10-6-7-18(20)16(24)22(2)17(25)19(18,21)15(10)14-12(26-3)8-11(23)9-13(14)27-4/h5-6,8-9,15,23H,1,7H2,2-4H3/t15-,18-,19+/m1/s1.
What are the key properties of (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione?
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione has a molecular weight of 412.27 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione is sourced from PubChem (CID 6637084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).