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

C22H16Cl2FNO3 — CID 6636989

IUPAC(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione
SMILESC=CC1=CC[C@@]2(Cl)C(=O)N(c3ccc(F)cc3)C(=O)[C@@]2(Cl)[C@H]1c1ccccc1O
InChIInChI=1S/C22H16Cl2FNO3/c1-2-13-11-12-21(23)19(28)26(15-9-7-14(25)8-10-15)20(29)22(21,24)18(13)16-5-3-4-6-17(16)27/h2-11,18,27H,1,12H2/t18-,21-,22+/m1/s1
InChIKeyNTAWDNPBXDPWJN-QIJUGHKUSA-N
MW432.28 g/mol
LogP4.66
Rot. Bonds3

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

(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione (PubChem CID 6636989) has the molecular formula C22H16Cl2FNO3 and a molecular weight of 432.28 g/mol. Its IUPAC name is (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione
PubChem CID6636989
Molecular FormulaC22H16Cl2FNO3
Molecular Weight432.28 g/mol
Exact Mass431.05
IUPAC Name(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione
SMILESC=CC1=CC[C@@]2(Cl)C(=O)N(c3ccc(F)cc3)C(=O)[C@@]2(Cl)[C@H]1c1ccccc1O
InChIInChI=1S/C22H16Cl2FNO3/c1-2-13-11-12-21(23)19(28)26(15-9-7-14(25)8-10-15)20(29)22(21,24)18(13)16-5-3-4-6-17(16)27/h2-11,18,27H,1,12H2/t18-,21-,22+/m1/s1
InChIKeyNTAWDNPBXDPWJN-QIJUGHKUSA-N
XLogP4.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.28
LogP ≤ 54.66
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

(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637005
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637041
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione
CID 6637033
(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,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637089
4-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-dione
CID 4231362
3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[4-(2-hydroxyethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione
CID 4120611
(3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6636987
3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione
CID 4141625
3a,7a-dichloro-5-ethenyl-4-(3-ethoxy-2-hydroxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione
CID 4114064
(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
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-2-(4-fluorophenyl)-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione (CID 6636989) is (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione is C=CC1=CC[C@@]2(Cl)C(=O)N(c3ccc(F)cc3)C(=O)[C@@]2(Cl)[C@H]1c1ccccc1O.
What is the InChIKey of (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione?
The InChIKey is NTAWDNPBXDPWJN-QIJUGHKUSA-N. The full InChI is InChI=1S/C22H16Cl2FNO3/c1-2-13-11-12-21(23)19(28)26(15-9-7-14(25)8-10-15)20(29)22(21,24)18(13)16-5-3-4-6-17(16)27/h2-11,18,27H,1,12H2/t18-,21-,22+/m1/s1.
What are the key properties of (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione?
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione has a molecular weight of 432.28 g/mol, XLogP of 4.66, 3 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-2-(4-fluorophenyl)-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione is sourced from PubChem (CID 6636989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).