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

C29H33ClFNO4S — CID 144932088

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

2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4,6-trimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol (PubChem CID 144932088) has the molecular formula C29H33ClFNO4S and a molecular weight of 546.10 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;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4,6-trimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
• PubChem CID: 144932088
• Molecular Formula: C29H33ClFNO4S
• Molecular Weight: 546.10 g/mol
• Exact Mass: 545.18
• IUPAC Name: 2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4,6-trimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
• SMILES: CC(C)(C)O.CSN1c2c(C)c(CC(=O)O)c(-c3ccc(Cl)cc3O)c(C)c2-c2c(F)cccc2C1C
• InChI: InChI=1S/C25H23ClFNO3S.C4H10O/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;1-4(2,3)5/h5-10,14,29H,11H2,1-4H3,(H,30,31);5H,1-3H3
• InChIKey: PCTCMDYKIZCTQI-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 81.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.10
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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;2-methylpropan-2-ol?

The IUPAC name of 2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4,6-trimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol (CID 144932088) is 2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4,6-trimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol.

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;2-methylpropan-2-ol?

The canonical SMILES for 2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4,6-trimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.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;2-methylpropan-2-ol?

The InChIKey is PCTCMDYKIZCTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFNO3S.C4H10O/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;1-4(2,3)5/h5-10,14,29H,11H2,1-4H3,(H,30,31);5H,1-3H3.

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-methylpropan-2-ol?

2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4,6-trimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol has a molecular weight of 546.10 g/mol, XLogP of 7.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 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;2-methylpropan-2-ol is sourced from PubChem (CID 144932088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).