(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(6-hydroxy-4H-chromen-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione

C25H14Cl2F5NO4 — CID 6637146

IUPAC(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(6-hydroxy-4H-chromen-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione
SMILESC=CC1=CC[C@@]2(Cl)C(=O)N(c3c(F)c(F)c(F)c(F)c3F)C(=O)[C@@]2(Cl)[C@H]1C1=COc2ccc(O)cc2C1
InChIInChI=1S/C25H14Cl2F5NO4/c1-2-10-5-6-24(26)22(35)33(21-19(31)17(29)16(28)18(30)20(21)32)23(36)25(24,27)15(10)12-7-11-8-13(34)3-4-14(11)37-9-12/h2-5,8-9,15,34H,1,6-7H2/t15-,24-,25+/m1/s1
InChIKeyCMOHHMPCNCSAQL-HGPNYFESSA-N
MW558.29 g/mol
LogP5.57
Rot. Bonds3

About (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(6-hydroxy-4H-chromen-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione

(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(6-hydroxy-4H-chromen-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione (PubChem CID 6637146) has the molecular formula C25H14Cl2F5NO4 and a molecular weight of 558.29 g/mol. Its IUPAC name is (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(6-hydroxy-4H-chromen-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(6-hydroxy-4H-chromen-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione
PubChem CID6637146
Molecular FormulaC25H14Cl2F5NO4
Molecular Weight558.29 g/mol
Exact Mass557.02
IUPAC Name(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(6-hydroxy-4H-chromen-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione
SMILESC=CC1=CC[C@@]2(Cl)C(=O)N(c3c(F)c(F)c(F)c(F)c3F)C(=O)[C@@]2(Cl)[C@H]1C1=COc2ccc(O)cc2C1
InChIInChI=1S/C25H14Cl2F5NO4/c1-2-10-5-6-24(26)22(35)33(21-19(31)17(29)16(28)18(30)20(21)32)23(36)25(24,27)15(10)12-7-11-8-13(34)3-4-14(11)37-9-12/h2-5,8-9,15,34H,1,6-7H2/t15-,24-,25+/m1/s1
InChIKeyCMOHHMPCNCSAQL-HGPNYFESSA-N
XLogP5.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.29
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-(6-hydroxy-4H-chromen-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(6-hydroxy-4H-chromen-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione (CID 6637146) is (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(6-hydroxy-4H-chromen-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(6-hydroxy-4H-chromen-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(6-hydroxy-4H-chromen-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione is C=CC1=CC[C@@]2(Cl)C(=O)N(c3c(F)c(F)c(F)c(F)c3F)C(=O)[C@@]2(Cl)[C@H]1C1=COc2ccc(O)cc2C1.
What is the InChIKey of (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(6-hydroxy-4H-chromen-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione?
The InChIKey is CMOHHMPCNCSAQL-HGPNYFESSA-N. The full InChI is InChI=1S/C25H14Cl2F5NO4/c1-2-10-5-6-24(26)22(35)33(21-19(31)17(29)16(28)18(30)20(21)32)23(36)25(24,27)15(10)12-7-11-8-13(34)3-4-14(11)37-9-12/h2-5,8-9,15,34H,1,6-7H2/t15-,24-,25+/m1/s1.
What are the key properties of (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(6-hydroxy-4H-chromen-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione?
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(6-hydroxy-4H-chromen-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione has a molecular weight of 558.29 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(6-hydroxy-4H-chromen-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione is sourced from PubChem (CID 6637146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).