7-chloro-6-(2,4-dichloro-5-hydroxyphenyl)-5-fluoro-4-(2-methyl-6-propan-2-ylphenyl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione

C31H27Cl3FN3O4 — CID 157023665

IUPAC7-chloro-6-(2,4-dichloro-5-hydroxyphenyl)-5-fluoro-4-(2-methyl-6-propan-2-ylphenyl)-1-[(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)c3c(F)c(-c4cc(O)c(Cl)cc4Cl)c(Cl)cc32)C1
InChIInChI=1S/C31H27Cl3FN3O4/c1-5-25(40)36-12-17(13-36)14-37-23-11-22(34)26(19-9-24(39)21(33)10-20(19)32)27(35)29(23)38(31(42)30(37)41)28-16(4)7-6-8-18(28)15(2)3/h5-11,15,17,39H,1,12-14H2,2-4H3
InChIKeyWMRZKCZJFGDNOB-UHFFFAOYSA-N
MW630.93 g/mol
LogP6.70
Rot. Bonds6

About 7-chloro-6-(2,4-dichloro-5-hydroxyphenyl)-5-fluoro-4-(2-methyl-6-propan-2-ylphenyl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione

7-chloro-6-(2,4-dichloro-5-hydroxyphenyl)-5-fluoro-4-(2-methyl-6-propan-2-ylphenyl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione (PubChem CID 157023665) has the molecular formula C31H27Cl3FN3O4 and a molecular weight of 630.93 g/mol. Its IUPAC name is 7-chloro-6-(2,4-dichloro-5-hydroxyphenyl)-5-fluoro-4-(2-methyl-6-propan-2-ylphenyl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione.

Molecular Properties

Compound Name7-chloro-6-(2,4-dichloro-5-hydroxyphenyl)-5-fluoro-4-(2-methyl-6-propan-2-ylphenyl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione
PubChem CID157023665
Molecular FormulaC31H27Cl3FN3O4
Molecular Weight630.93 g/mol
Exact Mass629.11
IUPAC Name7-chloro-6-(2,4-dichloro-5-hydroxyphenyl)-5-fluoro-4-(2-methyl-6-propan-2-ylphenyl)-1-[(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)c3c(F)c(-c4cc(O)c(Cl)cc4Cl)c(Cl)cc32)C1
InChIInChI=1S/C31H27Cl3FN3O4/c1-5-25(40)36-12-17(13-36)14-37-23-11-22(34)26(19-9-24(39)21(33)10-20(19)32)27(35)29(23)38(31(42)30(37)41)28-16(4)7-6-8-18(28)15(2)3/h5-11,15,17,39H,1,12-14H2,2-4H3
InChIKeyWMRZKCZJFGDNOB-UHFFFAOYSA-N
XLogP6.70
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.93
LogP ≤ 56.70
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 7-chloro-6-(2,4-dichloro-5-hydroxyphenyl)-5-fluoro-4-(2-methyl-6-propan-2-ylphenyl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?
The IUPAC name of 7-chloro-6-(2,4-dichloro-5-hydroxyphenyl)-5-fluoro-4-(2-methyl-6-propan-2-ylphenyl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione (CID 157023665) is 7-chloro-6-(2,4-dichloro-5-hydroxyphenyl)-5-fluoro-4-(2-methyl-6-propan-2-ylphenyl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione.
What is the SMILES notation for 7-chloro-6-(2,4-dichloro-5-hydroxyphenyl)-5-fluoro-4-(2-methyl-6-propan-2-ylphenyl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?
The canonical SMILES for 7-chloro-6-(2,4-dichloro-5-hydroxyphenyl)-5-fluoro-4-(2-methyl-6-propan-2-ylphenyl)-1-[(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)c3c(F)c(-c4cc(O)c(Cl)cc4Cl)c(Cl)cc32)C1.
What is the InChIKey of 7-chloro-6-(2,4-dichloro-5-hydroxyphenyl)-5-fluoro-4-(2-methyl-6-propan-2-ylphenyl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?
The InChIKey is WMRZKCZJFGDNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl3FN3O4/c1-5-25(40)36-12-17(13-36)14-37-23-11-22(34)26(19-9-24(39)21(33)10-20(19)32)27(35)29(23)38(31(42)30(37)41)28-16(4)7-6-8-18(28)15(2)3/h5-11,15,17,39H,1,12-14H2,2-4H3.
What are the key properties of 7-chloro-6-(2,4-dichloro-5-hydroxyphenyl)-5-fluoro-4-(2-methyl-6-propan-2-ylphenyl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?
7-chloro-6-(2,4-dichloro-5-hydroxyphenyl)-5-fluoro-4-(2-methyl-6-propan-2-ylphenyl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione has a molecular weight of 630.93 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-(2,4-dichloro-5-hydroxyphenyl)-5-fluoro-4-(2-methyl-6-propan-2-ylphenyl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione is sourced from PubChem (CID 157023665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).