(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(3-fluoro-4-hydroxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione

C17H14Cl2FNO3 — CID 6637060

IUPAC(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(3-fluoro-4-hydroxyphenyl)-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]1c1ccc(O)c(F)c1
InChIInChI=1S/C17H14Cl2FNO3/c1-3-9-6-7-16(18)14(23)21(2)15(24)17(16,19)13(9)10-4-5-12(22)11(20)8-10/h3-6,8,13,22H,1,7H2,2H3/t13-,16-,17+/m1/s1
InChIKeyLSGIBTVBVZXKFU-XYPHTWIQSA-N
MW370.21 g/mol
LogP3.08
Rot. Bonds2

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

(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(3-fluoro-4-hydroxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione (PubChem CID 6637060) has the molecular formula C17H14Cl2FNO3 and a molecular weight of 370.21 g/mol. Its IUPAC name is (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(3-fluoro-4-hydroxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(3-fluoro-4-hydroxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione
PubChem CID6637060
Molecular FormulaC17H14Cl2FNO3
Molecular Weight370.21 g/mol
Exact Mass369.03
IUPAC Name(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(3-fluoro-4-hydroxyphenyl)-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]1c1ccc(O)c(F)c1
InChIInChI=1S/C17H14Cl2FNO3/c1-3-9-6-7-16(18)14(23)21(2)15(24)17(16,19)13(9)10-4-5-12(22)11(20)8-10/h3-6,8,13,22H,1,7H2,2H3/t13-,16-,17+/m1/s1
InChIKeyLSGIBTVBVZXKFU-XYPHTWIQSA-N
XLogP3.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-methoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione
CID 4532912
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione
CID 6637084
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637058
2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(3-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 3316938
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644826
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(4-hydroxy-3,5-dimethylphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637073
(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644816
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637089
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637005
(4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-ethoxy-4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione
CID 6637730
2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-hydroxy-4-methoxyphenyl)-5,8-dihydronaphthalene-1,4-dione
CID 4625475
3a,7a-dichloro-4-(2-chloro-4-hydroxyphenyl)-5-ethenyl-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione
CID 5069773

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(3-fluoro-4-hydroxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(3-fluoro-4-hydroxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione (CID 6637060) is (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(3-fluoro-4-hydroxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(3-fluoro-4-hydroxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(3-fluoro-4-hydroxyphenyl)-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]1c1ccc(O)c(F)c1.
What is the InChIKey of (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(3-fluoro-4-hydroxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione?
The InChIKey is LSGIBTVBVZXKFU-XYPHTWIQSA-N. The full InChI is InChI=1S/C17H14Cl2FNO3/c1-3-9-6-7-16(18)14(23)21(2)15(24)17(16,19)13(9)10-4-5-12(22)11(20)8-10/h3-6,8,13,22H,1,7H2,2H3/t13-,16-,17+/m1/s1.
What are the key properties of (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(3-fluoro-4-hydroxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione?
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(3-fluoro-4-hydroxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione has a molecular weight of 370.21 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(3-fluoro-4-hydroxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione is sourced from PubChem (CID 6637060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).