[2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate

C29H15Cl3N2O8 — CID 126186577

About [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate

[2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 126186577) has the molecular formula C29H15Cl3N2O8 and a molecular weight of 625.80 g/mol. Its IUPAC name is [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

• Compound Name: [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
• PubChem CID: 126186577
• Molecular Formula: C29H15Cl3N2O8
• Molecular Weight: 625.80 g/mol
• Exact Mass: 623.99
• IUPAC Name: [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
• SMILES: O=C(COC(=O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C29H15Cl3N2O8/c30-21-2-1-3-24(34(39)40)26(21)42-18-10-6-15(7-11-18)25(35)14-41-29(38)16-4-8-17(9-5-16)33-27(36)19-12-22(31)23(32)13-20(19)28(33)37/h1-13H,14H2
• InChIKey: WEIUKIINBZXAAC-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 133.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.80
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate?

The IUPAC name of [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate (CID 126186577) is [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate.

What is the SMILES notation for [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate?

The canonical SMILES for [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate is O=C(COC(=O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1.

What is the InChIKey of [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate?

The InChIKey is WEIUKIINBZXAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15Cl3N2O8/c30-21-2-1-3-24(34(39)40)26(21)42-18-10-6-15(7-11-18)25(35)14-41-29(38)16-4-8-17(9-5-16)33-27(36)19-12-22(31)23(32)13-20(19)28(33)37/h1-13H,14H2.

What are the key properties of [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate?

[2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 625.80 g/mol, XLogP of 7.19, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 126186577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).