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

C18H16BrCl2NO4 — CID 6637019

IUPAC(3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-5-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione
SMILESC=CC1=CC[C@@]2(Cl)C(=O)N(CBr)C(=O)[C@@]2(Cl)[C@H]1c1cc(OC)ccc1O
InChIInChI=1S/C18H16BrCl2NO4/c1-3-10-6-7-17(20)15(24)22(9-19)16(25)18(17,21)14(10)12-8-11(26-2)4-5-13(12)23/h3-6,8,14,23H,1,7,9H2,2H3/t14-,17-,18+/m1/s1
InChIKeyGREADVGTSRXHHZ-OLMNPRSZSA-N
MW461.14 g/mol
LogP3.68
Rot. Bonds4

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

(3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-5-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione (PubChem CID 6637019) has the molecular formula C18H16BrCl2NO4 and a molecular weight of 461.14 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-5-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-5-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione
PubChem CID6637019
Molecular FormulaC18H16BrCl2NO4
Molecular Weight461.14 g/mol
Exact Mass458.96
IUPAC Name(3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-5-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione
SMILESC=CC1=CC[C@@]2(Cl)C(=O)N(CBr)C(=O)[C@@]2(Cl)[C@H]1c1cc(OC)ccc1O
InChIInChI=1S/C18H16BrCl2NO4/c1-3-10-6-7-17(20)15(24)22(9-19)16(25)18(17,21)14(10)12-8-11(26-2)4-5-13(12)23/h3-6,8,14,23H,1,7,9H2,2H3/t14-,17-,18+/m1/s1
InChIKeyGREADVGTSRXHHZ-OLMNPRSZSA-N
XLogP3.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.14
LogP ≤ 53.68
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,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-5-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-5-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione (CID 6637019) is (3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-5-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-5-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-5-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione is C=CC1=CC[C@@]2(Cl)C(=O)N(CBr)C(=O)[C@@]2(Cl)[C@H]1c1cc(OC)ccc1O.
What is the InChIKey of (3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-5-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione?
The InChIKey is GREADVGTSRXHHZ-OLMNPRSZSA-N. The full InChI is InChI=1S/C18H16BrCl2NO4/c1-3-10-6-7-17(20)15(24)22(9-19)16(25)18(17,21)14(10)12-8-11(26-2)4-5-13(12)23/h3-6,8,14,23H,1,7,9H2,2H3/t14-,17-,18+/m1/s1.
What are the key properties of (3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-5-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione?
(3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-5-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione has a molecular weight of 461.14 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-5-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione is sourced from PubChem (CID 6637019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).