9-bromo-6-(2-chloro-4-hydroxyphenyl)-2-ethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C24H19BrClNO5 — CID 5195553

IUPAC9-bromo-6-(2-chloro-4-hydroxyphenyl)-2-ethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCCN1C(=O)C2CC=C3C(c4ccc(O)cc4Cl)C4=C(CC3C2C1=O)C(=O)C(Br)=CC4=O
InChIInChI=1S/C24H19BrClNO5/c1-2-27-23(31)13-6-5-11-14(20(13)24(27)32)8-15-21(18(29)9-16(25)22(15)30)19(11)12-4-3-10(28)7-17(12)26/h3-5,7,9,13-14,19-20,28H,2,6,8H2,1H3
InChIKeyDFWFHQVAICWRNY-UHFFFAOYSA-N
MW516.78 g/mol
LogP3.83
Rot. Bonds2

About 9-bromo-6-(2-chloro-4-hydroxyphenyl)-2-ethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

9-bromo-6-(2-chloro-4-hydroxyphenyl)-2-ethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 5195553) has the molecular formula C24H19BrClNO5 and a molecular weight of 516.78 g/mol. Its IUPAC name is 9-bromo-6-(2-chloro-4-hydroxyphenyl)-2-ethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name9-bromo-6-(2-chloro-4-hydroxyphenyl)-2-ethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID5195553
Molecular FormulaC24H19BrClNO5
Molecular Weight516.78 g/mol
Exact Mass515.01
IUPAC Name9-bromo-6-(2-chloro-4-hydroxyphenyl)-2-ethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCCN1C(=O)C2CC=C3C(c4ccc(O)cc4Cl)C4=C(CC3C2C1=O)C(=O)C(Br)=CC4=O
InChIInChI=1S/C24H19BrClNO5/c1-2-27-23(31)13-6-5-11-14(20(13)24(27)32)8-15-21(18(29)9-16(25)22(15)30)19(11)12-4-3-10(28)7-17(12)26/h3-5,7,9,13-14,19-20,28H,2,6,8H2,1H3
InChIKeyDFWFHQVAICWRNY-UHFFFAOYSA-N
XLogP3.83
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.78
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

9-bromo-6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4193213
(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-2-methoxyphenyl)-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662624
(3aS,6S,11aS,11bR)-6-(2-chloro-4-hydroxyphenyl)-9-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664032
2-ethyl-6-(4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4078519
(3aS,6R,11aS,11bR)-9-bromo-2-ethyl-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662737
(3aS,6R,11aS,11bR)-9-bromo-2-ethyl-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662395
9-bromo-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4574158
(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methylphenyl)-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662168
6-(2-chloro-4-hydroxyphenyl)-2-(4-iodophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3631397
6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3647172
(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methylphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662183
(3aS,6S,11aS,11bR)-9-bromo-6-(4-hydroxyphenyl)-2-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662432

Frequently Asked Questions

What is the IUPAC name of 9-bromo-6-(2-chloro-4-hydroxyphenyl)-2-ethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of 9-bromo-6-(2-chloro-4-hydroxyphenyl)-2-ethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 5195553) is 9-bromo-6-(2-chloro-4-hydroxyphenyl)-2-ethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for 9-bromo-6-(2-chloro-4-hydroxyphenyl)-2-ethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for 9-bromo-6-(2-chloro-4-hydroxyphenyl)-2-ethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CCN1C(=O)C2CC=C3C(c4ccc(O)cc4Cl)C4=C(CC3C2C1=O)C(=O)C(Br)=CC4=O.
What is the InChIKey of 9-bromo-6-(2-chloro-4-hydroxyphenyl)-2-ethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is DFWFHQVAICWRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrClNO5/c1-2-27-23(31)13-6-5-11-14(20(13)24(27)32)8-15-21(18(29)9-16(25)22(15)30)19(11)12-4-3-10(28)7-17(12)26/h3-5,7,9,13-14,19-20,28H,2,6,8H2,1H3.
What are the key properties of 9-bromo-6-(2-chloro-4-hydroxyphenyl)-2-ethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
9-bromo-6-(2-chloro-4-hydroxyphenyl)-2-ethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 516.78 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6-(2-chloro-4-hydroxyphenyl)-2-ethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 5195553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).