6-chloro-7-(2-chloro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione

C31H29Cl2N3O4 — CID 166816467

About 6-chloro-7-(2-chloro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione

6-chloro-7-(2-chloro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione (PubChem CID 166816467) has the molecular formula C31H29Cl2N3O4 and a molecular weight of 578.50 g/mol. Its IUPAC name is 6-chloro-7-(2-chloro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione.

Molecular Properties

• Compound Name: 6-chloro-7-(2-chloro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione
• PubChem CID: 166816467
• Molecular Formula: C31H29Cl2N3O4
• Molecular Weight: 578.50 g/mol
• Exact Mass: 577.15
• IUPAC Name: 6-chloro-7-(2-chloro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione
• SMILES: C=CC(=O)N1CC(Cn2c(=O)c(=O)n(-c3c(C)cccc3C(C)C)c3cc(-c4c(O)cccc4Cl)c(Cl)cc32)C1
• InChI: InChI=1S/C31H29Cl2N3O4/c1-5-27(38)34-14-19(15-34)16-35-24-13-23(33)21(28-22(32)10-7-11-26(28)37)12-25(24)36(31(40)30(35)39)29-18(4)8-6-9-20(29)17(2)3/h5-13,17,19,37H,1,14-16H2,2-4H3
• InChIKey: UGGUAPHICPABLB-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 84.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.50
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2-chloro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?

The IUPAC name of 6-chloro-7-(2-chloro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione (CID 166816467) is 6-chloro-7-(2-chloro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione.

What is the SMILES notation for 6-chloro-7-(2-chloro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?

The canonical SMILES for 6-chloro-7-(2-chloro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione is C=CC(=O)N1CC(Cn2c(=O)c(=O)n(-c3c(C)cccc3C(C)C)c3cc(-c4c(O)cccc4Cl)c(Cl)cc32)C1.

What is the InChIKey of 6-chloro-7-(2-chloro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?

The InChIKey is UGGUAPHICPABLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2N3O4/c1-5-27(38)34-14-19(15-34)16-35-24-13-23(33)21(28-22(32)10-7-11-26(28)37)12-25(24)36(31(40)30(35)39)29-18(4)8-6-9-20(29)17(2)3/h5-13,17,19,37H,1,14-16H2,2-4H3.

What are the key properties of 6-chloro-7-(2-chloro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?

6-chloro-7-(2-chloro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione has a molecular weight of 578.50 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(2-chloro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione is sourced from PubChem (CID 166816467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).