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

C23H15Cl4NO3 — CID 45481822

IUPAC4,5,6,7-tetrachloro-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione
SMILESCOc1ccc(CCc2ccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)cc2)cc1
InChIInChI=1S/C23H15Cl4NO3/c1-31-15-10-6-13(7-11-15)3-2-12-4-8-14(9-5-12)28-22(29)16-17(23(28)30)19(25)21(27)20(26)18(16)24/h4-11H,2-3H2,1H3
InChIKeyUQMCVDAPRKWQME-UHFFFAOYSA-N
MW495.19 g/mol
LogP6.89
Rot. Bonds5

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

4,5,6,7-tetrachloro-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione (PubChem CID 45481822) has the molecular formula C23H15Cl4NO3 and a molecular weight of 495.19 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione
PubChem CID45481822
Molecular FormulaC23H15Cl4NO3
Molecular Weight495.19 g/mol
Exact Mass492.98
IUPAC Name4,5,6,7-tetrachloro-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione
SMILESCOc1ccc(CCc2ccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)cc2)cc1
InChIInChI=1S/C23H15Cl4NO3/c1-31-15-10-6-13(7-11-15)3-2-12-4-8-14(9-5-12)28-22(29)16-17(23(28)30)19(25)21(27)20(26)18(16)24/h4-11H,2-3H2,1H3
InChIKeyUQMCVDAPRKWQME-UHFFFAOYSA-N
XLogP6.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.19
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione (CID 45481822) is 4,5,6,7-tetrachloro-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione is COc1ccc(CCc2ccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)cc2)cc1.
What is the InChIKey of 4,5,6,7-tetrachloro-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione?
The InChIKey is UQMCVDAPRKWQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl4NO3/c1-31-15-10-6-13(7-11-15)3-2-12-4-8-14(9-5-12)28-22(29)16-17(23(28)30)19(25)21(27)20(26)18(16)24/h4-11H,2-3H2,1H3.
What are the key properties of 4,5,6,7-tetrachloro-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione has a molecular weight of 495.19 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 45481822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).