2-chloro-5-[3-methyl-2,6-dioxo-5-(1,2,3,6-tetrahydrochrysen-1-yl)-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid

C31H22ClF3N2O4 — CID 175269324

About 2-chloro-5-[3-methyl-2,6-dioxo-5-(1,2,3,6-tetrahydrochrysen-1-yl)-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid

2-chloro-5-[3-methyl-2,6-dioxo-5-(1,2,3,6-tetrahydrochrysen-1-yl)-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid (PubChem CID 175269324) has the molecular formula C31H22ClF3N2O4 and a molecular weight of 578.97 g/mol. Its IUPAC name is 2-chloro-5-[3-methyl-2,6-dioxo-5-(1,2,3,6-tetrahydrochrysen-1-yl)-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[3-methyl-2,6-dioxo-5-(1,2,3,6-tetrahydrochrysen-1-yl)-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid
• PubChem CID: 175269324
• Molecular Formula: C31H22ClF3N2O4
• Molecular Weight: 578.97 g/mol
• Exact Mass: 578.12
• IUPAC Name: 2-chloro-5-[3-methyl-2,6-dioxo-5-(1,2,3,6-tetrahydrochrysen-1-yl)-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid
• SMILES: Cn1c(C(F)(F)F)c(C2CCC=c3c2ccc2c3=CCc3ccccc3-2)c(=O)n(-c2ccc(Cl)c(C(=O)O)c2)c1=O
• InChI: InChI=1S/C31H22ClF3N2O4/c1-36-27(31(33,34)35)26(28(38)37(30(36)41)17-10-14-25(32)24(15-17)29(39)40)23-8-4-7-19-21-11-9-16-5-2-3-6-18(16)20(21)12-13-22(19)23/h2-3,5-7,10-15,23H,4,8-9H2,1H3,(H,39,40)
• InChIKey: JQABSXCPGPMIIU-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 81.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.97
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-methyl-2,6-dioxo-5-(1,2,3,6-tetrahydrochrysen-1-yl)-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid?

The IUPAC name of 2-chloro-5-[3-methyl-2,6-dioxo-5-(1,2,3,6-tetrahydrochrysen-1-yl)-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid (CID 175269324) is 2-chloro-5-[3-methyl-2,6-dioxo-5-(1,2,3,6-tetrahydrochrysen-1-yl)-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid.

What is the SMILES notation for 2-chloro-5-[3-methyl-2,6-dioxo-5-(1,2,3,6-tetrahydrochrysen-1-yl)-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid?

The canonical SMILES for 2-chloro-5-[3-methyl-2,6-dioxo-5-(1,2,3,6-tetrahydrochrysen-1-yl)-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid is Cn1c(C(F)(F)F)c(C2CCC=c3c2ccc2c3=CCc3ccccc3-2)c(=O)n(-c2ccc(Cl)c(C(=O)O)c2)c1=O.

What is the InChIKey of 2-chloro-5-[3-methyl-2,6-dioxo-5-(1,2,3,6-tetrahydrochrysen-1-yl)-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid?

The InChIKey is JQABSXCPGPMIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClF3N2O4/c1-36-27(31(33,34)35)26(28(38)37(30(36)41)17-10-14-25(32)24(15-17)29(39)40)23-8-4-7-19-21-11-9-16-5-2-3-6-18(16)20(21)12-13-22(19)23/h2-3,5-7,10-15,23H,4,8-9H2,1H3,(H,39,40).

What are the key properties of 2-chloro-5-[3-methyl-2,6-dioxo-5-(1,2,3,6-tetrahydrochrysen-1-yl)-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid?

2-chloro-5-[3-methyl-2,6-dioxo-5-(1,2,3,6-tetrahydrochrysen-1-yl)-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid has a molecular weight of 578.97 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[3-methyl-2,6-dioxo-5-(1,2,3,6-tetrahydrochrysen-1-yl)-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid is sourced from PubChem (CID 175269324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).