6-chloro-7-[2-hydroxy-5-(trifluoromethyl)phenyl]-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione

C32H29ClF3N3O4 — CID 157023664

IUPAC6-chloro-7-[2-hydroxy-5-(trifluoromethyl)phenyl]-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(-c4cc(C(F)(F)F)ccc4O)c(Cl)cc32)C1
InChIInChI=1S/C32H29ClF3N3O4/c1-5-28(41)37-14-19(15-37)16-38-25-13-24(33)22(23-11-20(32(34,35)36)9-10-27(23)40)12-26(25)39(31(43)30(38)42)29-18(4)7-6-8-21(29)17(2)3/h5-13,17,19,40H,1,14-16H2,2-4H3
InChIKeyQGRWZAVPGAIJKG-UHFFFAOYSA-N
MW612.05 g/mol
LogP6.27
Rot. Bonds6

About 6-chloro-7-[2-hydroxy-5-(trifluoromethyl)phenyl]-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione

6-chloro-7-[2-hydroxy-5-(trifluoromethyl)phenyl]-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione (PubChem CID 157023664) has the molecular formula C32H29ClF3N3O4 and a molecular weight of 612.05 g/mol. Its IUPAC name is 6-chloro-7-[2-hydroxy-5-(trifluoromethyl)phenyl]-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-hydroxy-5-(trifluoromethyl)phenyl]-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione
PubChem CID157023664
Molecular FormulaC32H29ClF3N3O4
Molecular Weight612.05 g/mol
Exact Mass611.18
IUPAC Name6-chloro-7-[2-hydroxy-5-(trifluoromethyl)phenyl]-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(-c4cc(C(F)(F)F)ccc4O)c(Cl)cc32)C1
InChIInChI=1S/C32H29ClF3N3O4/c1-5-28(41)37-14-19(15-37)16-38-25-13-24(33)22(23-11-20(32(34,35)36)9-10-27(23)40)12-26(25)39(31(43)30(38)42)29-18(4)7-6-8-21(29)17(2)3/h5-13,17,19,40H,1,14-16H2,2-4H3
InChIKeyQGRWZAVPGAIJKG-UHFFFAOYSA-N
XLogP6.27
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.05
LogP ≤ 56.27
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-hydroxy-5-(trifluoromethyl)phenyl]-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-hydroxy-5-(trifluoromethyl)phenyl]-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione (CID 157023664) is 6-chloro-7-[2-hydroxy-5-(trifluoromethyl)phenyl]-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-hydroxy-5-(trifluoromethyl)phenyl]-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-hydroxy-5-(trifluoromethyl)phenyl]-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(-c4cc(C(F)(F)F)ccc4O)c(Cl)cc32)C1.
What is the InChIKey of 6-chloro-7-[2-hydroxy-5-(trifluoromethyl)phenyl]-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?
The InChIKey is QGRWZAVPGAIJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3N3O4/c1-5-28(41)37-14-19(15-37)16-38-25-13-24(33)22(23-11-20(32(34,35)36)9-10-27(23)40)12-26(25)39(31(43)30(38)42)29-18(4)7-6-8-21(29)17(2)3/h5-13,17,19,40H,1,14-16H2,2-4H3.
What are the key properties of 6-chloro-7-[2-hydroxy-5-(trifluoromethyl)phenyl]-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?
6-chloro-7-[2-hydroxy-5-(trifluoromethyl)phenyl]-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione has a molecular weight of 612.05 g/mol, XLogP of 6.27, 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-hydroxy-5-(trifluoromethyl)phenyl]-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione is sourced from PubChem (CID 157023664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).