2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4,6-trimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid

C25H23ClFNO3S — CID 144932089

About 2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4,6-trimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid

2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4,6-trimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid (PubChem CID 144932089) has the molecular formula C25H23ClFNO3S and a molecular weight of 471.98 g/mol. Its IUPAC name is 2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4,6-trimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4,6-trimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
• PubChem CID: 144932089
• Molecular Formula: C25H23ClFNO3S
• Molecular Weight: 471.98 g/mol
• Exact Mass: 471.11
• IUPAC Name: 2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4,6-trimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
• SMILES: CSN1c2c(C)c(CC(=O)O)c(-c3ccc(Cl)cc3O)c(C)c2-c2c(F)cccc2C1C
• InChI: InChI=1S/C25H23ClFNO3S/c1-12-18(11-21(30)31)22(17-9-8-15(26)10-20(17)29)13(2)23-24-16(6-5-7-19(24)27)14(3)28(32-4)25(12)23/h5-10,14,29H,11H2,1-4H3,(H,30,31)
• InChIKey: IFYNUZKHFWCHSC-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.98
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4,6-trimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid?

The IUPAC name of 2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4,6-trimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid (CID 144932089) is 2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4,6-trimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid.

What is the SMILES notation for 2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4,6-trimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid?

The canonical SMILES for 2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4,6-trimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid is CSN1c2c(C)c(CC(=O)O)c(-c3ccc(Cl)cc3O)c(C)c2-c2c(F)cccc2C1C.

What is the InChIKey of 2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4,6-trimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid?

The InChIKey is IFYNUZKHFWCHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFNO3S/c1-12-18(11-21(30)31)22(17-9-8-15(26)10-20(17)29)13(2)23-24-16(6-5-7-19(24)27)14(3)28(32-4)25(12)23/h5-10,14,29H,11H2,1-4H3,(H,30,31).

What are the key properties of 2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4,6-trimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid?

2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4,6-trimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid has a molecular weight of 471.98 g/mol, XLogP of 6.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4,6-trimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid is sourced from PubChem (CID 144932089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).