(3aS,4S,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione

C20H18BrCl2NO4 — CID 6637111

IUPAC(3aS,4S,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione
SMILESC=CC1=CC[C@@]2(Cl)C(=O)N(CBr)C(=O)[C@@]2(Cl)[C@H]1C=Cc1ccc(O)c(OC)c1
InChIInChI=1S/C20H18BrCl2NO4/c1-3-13-8-9-19(22)17(26)24(11-21)18(27)20(19,23)14(13)6-4-12-5-7-15(25)16(10-12)28-2/h3-8,10,14,25H,1,9,11H2,2H3/t14-,19+,20-/m0/s1
InChIKeyBEHULVSZFKCOBF-KPOBHBOGSA-N
MW487.18 g/mol
LogP4.22
Rot. Bonds5

About (3aS,4S,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione

(3aS,4S,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione (PubChem CID 6637111) has the molecular formula C20H18BrCl2NO4 and a molecular weight of 487.18 g/mol. Its IUPAC name is (3aS,4S,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione
PubChem CID6637111
Molecular FormulaC20H18BrCl2NO4
Molecular Weight487.18 g/mol
Exact Mass484.98
IUPAC Name(3aS,4S,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione
SMILESC=CC1=CC[C@@]2(Cl)C(=O)N(CBr)C(=O)[C@@]2(Cl)[C@H]1C=Cc1ccc(O)c(OC)c1
InChIInChI=1S/C20H18BrCl2NO4/c1-3-13-8-9-19(22)17(26)24(11-21)18(27)20(19,23)14(13)6-4-12-5-7-15(25)16(10-12)28-2/h3-8,10,14,25H,1,9,11H2,2H3/t14-,19+,20-/m0/s1
InChIKeyBEHULVSZFKCOBF-KPOBHBOGSA-N
XLogP4.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.18
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione?
The IUPAC name of (3aS,4S,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione (CID 6637111) is (3aS,4S,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4S,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4S,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione is C=CC1=CC[C@@]2(Cl)C(=O)N(CBr)C(=O)[C@@]2(Cl)[C@H]1C=Cc1ccc(O)c(OC)c1.
What is the InChIKey of (3aS,4S,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione?
The InChIKey is BEHULVSZFKCOBF-KPOBHBOGSA-N. The full InChI is InChI=1S/C20H18BrCl2NO4/c1-3-13-8-9-19(22)17(26)24(11-21)18(27)20(19,23)14(13)6-4-12-5-7-15(25)16(10-12)28-2/h3-8,10,14,25H,1,9,11H2,2H3/t14-,19+,20-/m0/s1.
What are the key properties of (3aS,4S,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione?
(3aS,4S,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione has a molecular weight of 487.18 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione is sourced from PubChem (CID 6637111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).