4-bromo-2-(6-oxo-7-phenylmethoxyheptyl)-3H-isoindol-1-one;(2,4-dimethoxyphenyl)boronic acid;4-(2,4-dimethoxyphenyl)-2-(6-oxo-7-phenylmethoxyheptyl)-3H-isoindol-1-one

C60H68BBrN2O12 — CID 159473172

IUPAC4-bromo-2-(6-oxo-7-phenylmethoxyheptyl)-3H-isoindol-1-one;(2,4-dimethoxyphenyl)boronic acid;4-(2,4-dimethoxyphenyl)-2-(6-oxo-7-phenylmethoxyheptyl)-3H-isoindol-1-one
SMILESCOc1ccc(-c2cccc3c2CN(CCCCCC(=O)COCc2ccccc2)C3=O)c(OC)c1.COc1ccc(B(O)O)c(OC)c1.O=C(CCCCCN1Cc2c(Br)cccc2C1=O)COCc1ccccc1
InChIInChI=1S/C30H33NO5.C22H24BrNO3.C8H11BO4/c1-34-24-15-16-26(29(18-24)35-2)25-13-9-14-27-28(25)19-31(30(27)33)17-8-4-7-12-23(32)21-36-20-22-10-5-3-6-11-22;23-21-12-7-11-19-20(21)14-24(22(19)26)13-6-2-5-10-18(25)16-27-15-17-8-3-1-4-9-17;1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3,5-6,9-11,13-16,18H,4,7-8,12,17,19-21H2,1-2H3;1,3-4,7-9,11-12H,2,5-6,10,13-16H2;3-5,10-11H,1-2H3
InChIKeyLWAZAXDERPEHKU-UHFFFAOYSA-N
MW1099.92 g/mol
LogP9.81
Rot. Bonds26

About 4-bromo-2-(6-oxo-7-phenylmethoxyheptyl)-3H-isoindol-1-one;(2,4-dimethoxyphenyl)boronic acid;4-(2,4-dimethoxyphenyl)-2-(6-oxo-7-phenylmethoxyheptyl)-3H-isoindol-1-one

4-bromo-2-(6-oxo-7-phenylmethoxyheptyl)-3H-isoindol-1-one;(2,4-dimethoxyphenyl)boronic acid;4-(2,4-dimethoxyphenyl)-2-(6-oxo-7-phenylmethoxyheptyl)-3H-isoindol-1-one (PubChem CID 159473172) has the molecular formula C60H68BBrN2O12 and a molecular weight of 1099.92 g/mol. Its IUPAC name is 4-bromo-2-(6-oxo-7-phenylmethoxyheptyl)-3H-isoindol-1-one;(2,4-dimethoxyphenyl)boronic acid;4-(2,4-dimethoxyphenyl)-2-(6-oxo-7-phenylmethoxyheptyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-bromo-2-(6-oxo-7-phenylmethoxyheptyl)-3H-isoindol-1-one;(2,4-dimethoxyphenyl)boronic acid;4-(2,4-dimethoxyphenyl)-2-(6-oxo-7-phenylmethoxyheptyl)-3H-isoindol-1-one
PubChem CID159473172
Molecular FormulaC60H68BBrN2O12
Molecular Weight1099.92 g/mol
Exact Mass1098.40
IUPAC Name4-bromo-2-(6-oxo-7-phenylmethoxyheptyl)-3H-isoindol-1-one;(2,4-dimethoxyphenyl)boronic acid;4-(2,4-dimethoxyphenyl)-2-(6-oxo-7-phenylmethoxyheptyl)-3H-isoindol-1-one
SMILESCOc1ccc(-c2cccc3c2CN(CCCCCC(=O)COCc2ccccc2)C3=O)c(OC)c1.COc1ccc(B(O)O)c(OC)c1.O=C(CCCCCN1Cc2c(Br)cccc2C1=O)COCc1ccccc1
InChIInChI=1S/C30H33NO5.C22H24BrNO3.C8H11BO4/c1-34-24-15-16-26(29(18-24)35-2)25-13-9-14-27-28(25)19-31(30(27)33)17-8-4-7-12-23(32)21-36-20-22-10-5-3-6-11-22;23-21-12-7-11-19-20(21)14-24(22(19)26)13-6-2-5-10-18(25)16-27-15-17-8-3-1-4-9-17;1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3,5-6,9-11,13-16,18H,4,7-8,12,17,19-21H2,1-2H3;1,3-4,7-9,11-12H,2,5-6,10,13-16H2;3-5,10-11H,1-2H3
InChIKeyLWAZAXDERPEHKU-UHFFFAOYSA-N
XLogP9.81
TPSA170.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.92
LogP ≤ 59.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(6-oxo-7-phenylmethoxyheptyl)-3H-isoindol-1-one;(2,4-dimethoxyphenyl)boronic acid;4-(2,4-dimethoxyphenyl)-2-(6-oxo-7-phenylmethoxyheptyl)-3H-isoindol-1-one?
The IUPAC name of 4-bromo-2-(6-oxo-7-phenylmethoxyheptyl)-3H-isoindol-1-one;(2,4-dimethoxyphenyl)boronic acid;4-(2,4-dimethoxyphenyl)-2-(6-oxo-7-phenylmethoxyheptyl)-3H-isoindol-1-one (CID 159473172) is 4-bromo-2-(6-oxo-7-phenylmethoxyheptyl)-3H-isoindol-1-one;(2,4-dimethoxyphenyl)boronic acid;4-(2,4-dimethoxyphenyl)-2-(6-oxo-7-phenylmethoxyheptyl)-3H-isoindol-1-one.
What is the SMILES notation for 4-bromo-2-(6-oxo-7-phenylmethoxyheptyl)-3H-isoindol-1-one;(2,4-dimethoxyphenyl)boronic acid;4-(2,4-dimethoxyphenyl)-2-(6-oxo-7-phenylmethoxyheptyl)-3H-isoindol-1-one?
The canonical SMILES for 4-bromo-2-(6-oxo-7-phenylmethoxyheptyl)-3H-isoindol-1-one;(2,4-dimethoxyphenyl)boronic acid;4-(2,4-dimethoxyphenyl)-2-(6-oxo-7-phenylmethoxyheptyl)-3H-isoindol-1-one is COc1ccc(-c2cccc3c2CN(CCCCCC(=O)COCc2ccccc2)C3=O)c(OC)c1.COc1ccc(B(O)O)c(OC)c1.O=C(CCCCCN1Cc2c(Br)cccc2C1=O)COCc1ccccc1.
What is the InChIKey of 4-bromo-2-(6-oxo-7-phenylmethoxyheptyl)-3H-isoindol-1-one;(2,4-dimethoxyphenyl)boronic acid;4-(2,4-dimethoxyphenyl)-2-(6-oxo-7-phenylmethoxyheptyl)-3H-isoindol-1-one?
The InChIKey is LWAZAXDERPEHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO5.C22H24BrNO3.C8H11BO4/c1-34-24-15-16-26(29(18-24)35-2)25-13-9-14-27-28(25)19-31(30(27)33)17-8-4-7-12-23(32)21-36-20-22-10-5-3-6-11-22;23-21-12-7-11-19-20(21)14-24(22(19)26)13-6-2-5-10-18(25)16-27-15-17-8-3-1-4-9-17;1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3,5-6,9-11,13-16,18H,4,7-8,12,17,19-21H2,1-2H3;1,3-4,7-9,11-12H,2,5-6,10,13-16H2;3-5,10-11H,1-2H3.
What are the key properties of 4-bromo-2-(6-oxo-7-phenylmethoxyheptyl)-3H-isoindol-1-one;(2,4-dimethoxyphenyl)boronic acid;4-(2,4-dimethoxyphenyl)-2-(6-oxo-7-phenylmethoxyheptyl)-3H-isoindol-1-one?
4-bromo-2-(6-oxo-7-phenylmethoxyheptyl)-3H-isoindol-1-one;(2,4-dimethoxyphenyl)boronic acid;4-(2,4-dimethoxyphenyl)-2-(6-oxo-7-phenylmethoxyheptyl)-3H-isoindol-1-one has a molecular weight of 1099.92 g/mol, XLogP of 9.81, 26 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(6-oxo-7-phenylmethoxyheptyl)-3H-isoindol-1-one;(2,4-dimethoxyphenyl)boronic acid;4-(2,4-dimethoxyphenyl)-2-(6-oxo-7-phenylmethoxyheptyl)-3H-isoindol-1-one is sourced from PubChem (CID 159473172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).