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

C29H22Cl2FNO4 — CID 6637041

IUPAC(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-phenylmethoxyphenyl)-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]1c1ccc(OCc2ccccc2)cc1O
InChIInChI=1S/C29H22Cl2FNO4/c1-2-19-14-15-28(30)26(35)33(21-10-8-20(32)9-11-21)27(36)29(28,31)25(19)23-13-12-22(16-24(23)34)37-17-18-6-4-3-5-7-18/h2-14,16,25,34H,1,15,17H2/t25-,28-,29+/m1/s1
InChIKeyOJWGRFQHJFXJPC-ZJGIAAPESA-N
MW538.40 g/mol
LogP6.24
Rot. Bonds6

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

(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione (PubChem CID 6637041) has the molecular formula C29H22Cl2FNO4 and a molecular weight of 538.40 g/mol. Its IUPAC name is (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione
PubChem CID6637041
Molecular FormulaC29H22Cl2FNO4
Molecular Weight538.40 g/mol
Exact Mass537.09
IUPAC Name(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-phenylmethoxyphenyl)-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]1c1ccc(OCc2ccccc2)cc1O
InChIInChI=1S/C29H22Cl2FNO4/c1-2-19-14-15-28(30)26(35)33(21-10-8-20(32)9-11-21)27(36)29(28,31)25(19)23-13-12-22(16-24(23)34)37-17-18-6-4-3-5-7-18/h2-14,16,25,34H,1,15,17H2/t25-,28-,29+/m1/s1
InChIKeyOJWGRFQHJFXJPC-ZJGIAAPESA-N
XLogP6.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.40
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6636989
2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 4136197
(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
3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[4-(2-hydroxyethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione
CID 4120611
(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
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 6644108
3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 5084213
(3aR,7R,7aS)-6-ethenyl-7-(2-hydroxy-4-phenylmethoxyphenyl)-7a-methyl-2-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 6637386
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644098
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644089

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione (CID 6637041) is (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-phenylmethoxyphenyl)-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-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-phenylmethoxyphenyl)-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]1c1ccc(OCc2ccccc2)cc1O.
What is the InChIKey of (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione?
The InChIKey is OJWGRFQHJFXJPC-ZJGIAAPESA-N. The full InChI is InChI=1S/C29H22Cl2FNO4/c1-2-19-14-15-28(30)26(35)33(21-10-8-20(32)9-11-21)27(36)29(28,31)25(19)23-13-12-22(16-24(23)34)37-17-18-6-4-3-5-7-18/h2-14,16,25,34H,1,15,17H2/t25-,28-,29+/m1/s1.
What are the key properties of (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione?
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione has a molecular weight of 538.40 g/mol, XLogP of 6.24, 6 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-2-(4-fluorophenyl)-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione is sourced from PubChem (CID 6637041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).