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

C17H14BrCl2NO3 — CID 6636987

IUPAC(3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione
SMILESC=CC1=CC[C@@]2(Cl)C(=O)N(CBr)C(=O)[C@@]2(Cl)[C@H]1c1ccccc1O
InChIInChI=1S/C17H14BrCl2NO3/c1-2-10-7-8-16(19)14(23)21(9-18)15(24)17(16,20)13(10)11-5-3-4-6-12(11)22/h2-7,13,22H,1,8-9H2/t13-,16-,17+/m1/s1
InChIKeyBUDOIQHYOKOMJA-XYPHTWIQSA-N
MW431.11 g/mol
LogP3.67
Rot. Bonds3

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

(3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione (PubChem CID 6636987) has the molecular formula C17H14BrCl2NO3 and a molecular weight of 431.11 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione
PubChem CID6636987
Molecular FormulaC17H14BrCl2NO3
Molecular Weight431.11 g/mol
Exact Mass428.95
IUPAC Name(3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione
SMILESC=CC1=CC[C@@]2(Cl)C(=O)N(CBr)C(=O)[C@@]2(Cl)[C@H]1c1ccccc1O
InChIInChI=1S/C17H14BrCl2NO3/c1-2-10-7-8-16(19)14(23)21(9-18)15(24)17(16,20)13(10)11-5-3-4-6-12(11)22/h2-7,13,22H,1,8-9H2/t13-,16-,17+/m1/s1
InChIKeyBUDOIQHYOKOMJA-XYPHTWIQSA-N
XLogP3.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.11
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-4,7-dihydroisoindole-1,3-dione
CID 4081309
(3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-5-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637019
2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(3-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 3316938
2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 4126763
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6636989
3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-methoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione
CID 4532912
(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
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637041
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
2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione
CID 3307685
(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
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637005

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione (CID 6636987) is (3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione is C=CC1=CC[C@@]2(Cl)C(=O)N(CBr)C(=O)[C@@]2(Cl)[C@H]1c1ccccc1O.
What is the InChIKey of (3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione?
The InChIKey is BUDOIQHYOKOMJA-XYPHTWIQSA-N. The full InChI is InChI=1S/C17H14BrCl2NO3/c1-2-10-7-8-16(19)14(23)21(9-18)15(24)17(16,20)13(10)11-5-3-4-6-12(11)22/h2-7,13,22H,1,8-9H2/t13-,16-,17+/m1/s1.
What are the key properties of (3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione?
(3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione has a molecular weight of 431.11 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione is sourced from PubChem (CID 6636987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).