4,5,6,7-tetrachloro-2-[2-[2-(3,4-dihydroxy-5-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione

C23H15Cl4NO5 — CID 53349370

IUPAC4,5,6,7-tetrachloro-2-[2-[2-(3,4-dihydroxy-5-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione
SMILESCOc1cc(CCc2ccccc2N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc(O)c1O
InChIInChI=1S/C23H15Cl4NO5/c1-33-14-9-10(8-13(29)21(14)30)6-7-11-4-2-3-5-12(11)28-22(31)15-16(23(28)32)18(25)20(27)19(26)17(15)24/h2-5,8-9,29-30H,6-7H2,1H3
InChIKeyWCAMYRMLZPIXOE-UHFFFAOYSA-N
MW527.19 g/mol
LogP6.31
Rot. Bonds5

About 4,5,6,7-tetrachloro-2-[2-[2-(3,4-dihydroxy-5-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione

4,5,6,7-tetrachloro-2-[2-[2-(3,4-dihydroxy-5-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione (PubChem CID 53349370) has the molecular formula C23H15Cl4NO5 and a molecular weight of 527.19 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[2-[2-(3,4-dihydroxy-5-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-[2-[2-(3,4-dihydroxy-5-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione
PubChem CID53349370
Molecular FormulaC23H15Cl4NO5
Molecular Weight527.19 g/mol
Exact Mass524.97
IUPAC Name4,5,6,7-tetrachloro-2-[2-[2-(3,4-dihydroxy-5-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione
SMILESCOc1cc(CCc2ccccc2N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc(O)c1O
InChIInChI=1S/C23H15Cl4NO5/c1-33-14-9-10(8-13(29)21(14)30)6-7-11-4-2-3-5-12(11)28-22(31)15-16(23(28)32)18(25)20(27)19(26)17(15)24/h2-5,8-9,29-30H,6-7H2,1H3
InChIKeyWCAMYRMLZPIXOE-UHFFFAOYSA-N
XLogP6.31
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.19
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-5-[2-(3,4,5-trifluorophenyl)ethyl]benzene-1,2-diol
CID 67960854
5-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870541
(5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 6112188
5-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870539
5-[2-(3-formyl-4-hydroxy-5-methoxyphenyl)ethyl]-2-hydroxy-3-methoxybenzaldehyde
CID 87078799
(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126062209
4,5-dimethoxy-2-(2-phenylethyl)phenol
CID 174923457
1-[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethanone
CID 135057699
(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 1005281
2-[2-(2-methoxyphenyl)ethyl]phenol
CID 10775715
(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 126063407
[5-acetyloxy-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptan-3-yl] acetate
CID 102470539

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-[2-[2-(3,4-dihydroxy-5-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-[2-[2-(3,4-dihydroxy-5-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione (CID 53349370) is 4,5,6,7-tetrachloro-2-[2-[2-(3,4-dihydroxy-5-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-[2-[2-(3,4-dihydroxy-5-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-[2-[2-(3,4-dihydroxy-5-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione is COc1cc(CCc2ccccc2N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc(O)c1O.
What is the InChIKey of 4,5,6,7-tetrachloro-2-[2-[2-(3,4-dihydroxy-5-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione?
The InChIKey is WCAMYRMLZPIXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl4NO5/c1-33-14-9-10(8-13(29)21(14)30)6-7-11-4-2-3-5-12(11)28-22(31)15-16(23(28)32)18(25)20(27)19(26)17(15)24/h2-5,8-9,29-30H,6-7H2,1H3.
What are the key properties of 4,5,6,7-tetrachloro-2-[2-[2-(3,4-dihydroxy-5-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-[2-[2-(3,4-dihydroxy-5-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione has a molecular weight of 527.19 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2-[2-[2-(3,4-dihydroxy-5-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 53349370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).