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

C31H28ClF2N3O4 — CID 157023661

IUPAC6-chloro-7-(2,3-difluoro-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)ccc(F)c4F)c(Cl)cc32)C1
InChIInChI=1S/C31H28ClF2N3O4/c1-5-26(39)35-13-18(14-35)15-36-23-12-21(32)20(27-25(38)10-9-22(33)28(27)34)11-24(23)37(31(41)30(36)40)29-17(4)7-6-8-19(29)16(2)3/h5-12,16,18,38H,1,13-15H2,2-4H3
InChIKeySKCMPTBXSBRARO-UHFFFAOYSA-N
MW580.03 g/mol
LogP5.53
Rot. Bonds6

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

6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione (PubChem CID 157023661) has the molecular formula C31H28ClF2N3O4 and a molecular weight of 580.03 g/mol. Its IUPAC name is 6-chloro-7-(2,3-difluoro-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-(2,3-difluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione
PubChem CID157023661
Molecular FormulaC31H28ClF2N3O4
Molecular Weight580.03 g/mol
Exact Mass579.17
IUPAC Name6-chloro-7-(2,3-difluoro-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)ccc(F)c4F)c(Cl)cc32)C1
InChIInChI=1S/C31H28ClF2N3O4/c1-5-26(39)35-13-18(14-35)15-36-23-12-21(32)20(27-25(38)10-9-22(33)28(27)34)11-24(23)37(31(41)30(36)40)29-17(4)7-6-8-19(29)16(2)3/h5-12,16,18,38H,1,13-15H2,2-4H3
InChIKeySKCMPTBXSBRARO-UHFFFAOYSA-N
XLogP5.53
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.03
LogP ≤ 55.53
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-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?
The IUPAC name of 6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione (CID 157023661) is 6-chloro-7-(2,3-difluoro-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-(2,3-difluoro-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-(2,3-difluoro-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)ccc(F)c4F)c(Cl)cc32)C1.
What is the InChIKey of 6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?
The InChIKey is SKCMPTBXSBRARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF2N3O4/c1-5-26(39)35-13-18(14-35)15-36-23-12-21(32)20(27-25(38)10-9-22(33)28(27)34)11-24(23)37(31(41)30(36)40)29-17(4)7-6-8-19(29)16(2)3/h5-12,16,18,38H,1,13-15H2,2-4H3.
What are the key properties of 6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?
6-chloro-7-(2,3-difluoro-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 580.03 g/mol, XLogP of 5.53, 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-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione is sourced from PubChem (CID 157023661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).