2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-4,7-dihydroisoindole-1,3-dione

C21H16BrCl2NO3 — CID 4081309

IUPAC2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-4,7-dihydroisoindole-1,3-dione
SMILESC=CC1=CCC2(Cl)C(=O)N(CBr)C(=O)C2(Cl)C1c1ccc(O)c2ccccc12
InChIInChI=1S/C21H16BrCl2NO3/c1-2-12-9-10-20(23)18(27)25(11-22)19(28)21(20,24)17(12)15-7-8-16(26)14-6-4-3-5-13(14)15/h2-9,17,26H,1,10-11H2
InChIKeyKVFVAZHVYJVQSA-UHFFFAOYSA-N
MW481.17 g/mol
LogP4.82
Rot. Bonds3

About 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-4,7-dihydroisoindole-1,3-dione

2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-4,7-dihydroisoindole-1,3-dione (PubChem CID 4081309) has the molecular formula C21H16BrCl2NO3 and a molecular weight of 481.17 g/mol. Its IUPAC name is 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-4,7-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-4,7-dihydroisoindole-1,3-dione
PubChem CID4081309
Molecular FormulaC21H16BrCl2NO3
Molecular Weight481.17 g/mol
Exact Mass478.97
IUPAC Name2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-4,7-dihydroisoindole-1,3-dione
SMILESC=CC1=CCC2(Cl)C(=O)N(CBr)C(=O)C2(Cl)C1c1ccc(O)c2ccccc12
InChIInChI=1S/C21H16BrCl2NO3/c1-2-12-9-10-20(23)18(27)25(11-22)19(28)21(20,24)17(12)15-7-8-16(26)14-6-4-3-5-13(14)15/h2-9,17,26H,1,10-11H2
InChIKeyKVFVAZHVYJVQSA-UHFFFAOYSA-N
XLogP4.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.17
LogP ≤ 54.82
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

(3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6636987
2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 4136197
(3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-5-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637019
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
2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxynaphthalen-1-yl)-5,8-dihydronaphthalene-1,4-dione
CID 5056573
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
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-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6636989
8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5099535
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637041

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-4,7-dihydroisoindole-1,3-dione?
The IUPAC name of 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-4,7-dihydroisoindole-1,3-dione (CID 4081309) is 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-4,7-dihydroisoindole-1,3-dione.
What is the SMILES notation for 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-4,7-dihydroisoindole-1,3-dione?
The canonical SMILES for 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-4,7-dihydroisoindole-1,3-dione is C=CC1=CCC2(Cl)C(=O)N(CBr)C(=O)C2(Cl)C1c1ccc(O)c2ccccc12.
What is the InChIKey of 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-4,7-dihydroisoindole-1,3-dione?
The InChIKey is KVFVAZHVYJVQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrCl2NO3/c1-2-12-9-10-20(23)18(27)25(11-22)19(28)21(20,24)17(12)15-7-8-16(26)14-6-4-3-5-13(14)15/h2-9,17,26H,1,10-11H2.
What are the key properties of 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-4,7-dihydroisoindole-1,3-dione?
2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-4,7-dihydroisoindole-1,3-dione has a molecular weight of 481.17 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-4,7-dihydroisoindole-1,3-dione is sourced from PubChem (CID 4081309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).