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

IUPAC6-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
SMILESC=CC(=O)N1CC(Cn2c(=O)c(=O)n(-c3c(C)cccc3C(C)C)c3cc(-c4c(O)cccc4Cl)c(Cl)cc32)C1
InChIInChI=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
InChIKeyUGGUAPHICPABLB-UHFFFAOYSA-N
MW578.50 g/mol
LogP5.91
Rot. Bonds6

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 Name6-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 CID166816467
Molecular FormulaC31H29Cl2N3O4
Molecular Weight578.50 g/mol
Exact Mass577.15
IUPAC Name6-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
SMILESC=CC(=O)N1CC(Cn2c(=O)c(=O)n(-c3c(C)cccc3C(C)C)c3cc(-c4c(O)cccc4Cl)c(Cl)cc32)C1
InChIInChI=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
InChIKeyUGGUAPHICPABLB-UHFFFAOYSA-N
XLogP5.91
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.50
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).