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

C30H26ClF2N3O4 — CID 157023658

IUPAC6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-1-(2-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione
SMILESC=CC(=O)N1CC(Cn2c(=O)c(=O)n(-c3ccccc3C(C)C)c3cc(-c4c(O)ccc(F)c4F)c(Cl)cc32)C1
InChIInChI=1S/C30H26ClF2N3O4/c1-4-26(38)34-13-17(14-34)15-35-23-12-20(31)19(27-25(37)10-9-21(32)28(27)33)11-24(23)36(30(40)29(35)39)22-8-6-5-7-18(22)16(2)3/h4-12,16-17,37H,1,13-15H2,2-3H3
InChIKeyVOYGATDELCKCRB-UHFFFAOYSA-N
MW566.00 g/mol
LogP5.22
Rot. Bonds6

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

6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-1-(2-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione (PubChem CID 157023658) has the molecular formula C30H26ClF2N3O4 and a molecular weight of 566.00 g/mol. Its IUPAC name is 6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-1-(2-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione.

Molecular Properties

Compound Name6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-1-(2-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione
PubChem CID157023658
Molecular FormulaC30H26ClF2N3O4
Molecular Weight566.00 g/mol
Exact Mass565.16
IUPAC Name6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-1-(2-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione
SMILESC=CC(=O)N1CC(Cn2c(=O)c(=O)n(-c3ccccc3C(C)C)c3cc(-c4c(O)ccc(F)c4F)c(Cl)cc32)C1
InChIInChI=1S/C30H26ClF2N3O4/c1-4-26(38)34-13-17(14-34)15-35-23-12-20(31)19(27-25(37)10-9-21(32)28(27)33)11-24(23)36(30(40)29(35)39)22-8-6-5-7-18(22)16(2)3/h4-12,16-17,37H,1,13-15H2,2-3H3
InChIKeyVOYGATDELCKCRB-UHFFFAOYSA-N
XLogP5.22
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.00
LogP ≤ 55.22
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-(2,3-difluoro-6-hydroxyphenyl)-1-(2-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?
The IUPAC name of 6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-1-(2-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione (CID 157023658) is 6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-1-(2-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione.
What is the SMILES notation for 6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-1-(2-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?
The canonical SMILES for 6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-1-(2-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(-c3ccccc3C(C)C)c3cc(-c4c(O)ccc(F)c4F)c(Cl)cc32)C1.
What is the InChIKey of 6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-1-(2-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?
The InChIKey is VOYGATDELCKCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF2N3O4/c1-4-26(38)34-13-17(14-34)15-35-23-12-20(31)19(27-25(37)10-9-21(32)28(27)33)11-24(23)36(30(40)29(35)39)22-8-6-5-7-18(22)16(2)3/h4-12,16-17,37H,1,13-15H2,2-3H3.
What are the key properties of 6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-1-(2-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?
6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-1-(2-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione has a molecular weight of 566.00 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-1-(2-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione is sourced from PubChem (CID 157023658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).