4,5,6,7-tetrachloro-2-[1-(3-chloro-2-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione

C27H19Cl5N2O6 — CID 46497705

IUPAC4,5,6,7-tetrachloro-2-[1-(3-chloro-2-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione
SMILESCOc1cc(C2C(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)C(=O)N2c2cccc(Cl)c2C)cc(OC)c1OC
InChIInChI=1S/C27H19Cl5N2O6/c1-10-12(28)6-5-7-13(10)33-22(11-8-14(38-2)24(40-4)15(9-11)39-3)23(27(33)37)34-25(35)16-17(26(34)36)19(30)21(32)20(31)18(16)29/h5-9,22-23H,1-4H3
InChIKeyKDPYOPGPXPCHIT-UHFFFAOYSA-N
MW644.72 g/mol
LogP7.04
Rot. Bonds6

About 4,5,6,7-tetrachloro-2-[1-(3-chloro-2-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione

4,5,6,7-tetrachloro-2-[1-(3-chloro-2-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione (PubChem CID 46497705) has the molecular formula C27H19Cl5N2O6 and a molecular weight of 644.72 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[1-(3-chloro-2-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-[1-(3-chloro-2-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione
PubChem CID46497705
Molecular FormulaC27H19Cl5N2O6
Molecular Weight644.72 g/mol
Exact Mass641.97
IUPAC Name4,5,6,7-tetrachloro-2-[1-(3-chloro-2-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione
SMILESCOc1cc(C2C(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)C(=O)N2c2cccc(Cl)c2C)cc(OC)c1OC
InChIInChI=1S/C27H19Cl5N2O6/c1-10-12(28)6-5-7-13(10)33-22(11-8-14(38-2)24(40-4)15(9-11)39-3)23(27(33)37)34-25(35)16-17(26(34)36)19(30)21(32)20(31)18(16)29/h5-9,22-23H,1-4H3
InChIKeyKDPYOPGPXPCHIT-UHFFFAOYSA-N
XLogP7.04
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.72
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[1-(3-chloro-2-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-[1-(3-chloro-2-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione (CID 46497705) is 4,5,6,7-tetrachloro-2-[1-(3-chloro-2-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-[1-(3-chloro-2-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-[1-(3-chloro-2-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione is COc1cc(C2C(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)C(=O)N2c2cccc(Cl)c2C)cc(OC)c1OC.
What is the InChIKey of 4,5,6,7-tetrachloro-2-[1-(3-chloro-2-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione?
The InChIKey is KDPYOPGPXPCHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl5N2O6/c1-10-12(28)6-5-7-13(10)33-22(11-8-14(38-2)24(40-4)15(9-11)39-3)23(27(33)37)34-25(35)16-17(26(34)36)19(30)21(32)20(31)18(16)29/h5-9,22-23H,1-4H3.
What are the key properties of 4,5,6,7-tetrachloro-2-[1-(3-chloro-2-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-[1-(3-chloro-2-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione has a molecular weight of 644.72 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2-[1-(3-chloro-2-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 46497705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).