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

C29H34ClNO5S — CID 144932092

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

2-[2-(4-chloro-2-hydroxyphenyl)-1,4,10-trimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol (PubChem CID 144932092) has the molecular formula C29H34ClNO5S and a molecular weight of 544.11 g/mol. Its IUPAC name is 2-[2-(4-chloro-2-hydroxyphenyl)-1,4,10-trimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 2-[2-(4-chloro-2-hydroxyphenyl)-1,4,10-trimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
• PubChem CID: 144932092
• Molecular Formula: C29H34ClNO5S
• Molecular Weight: 544.11 g/mol
• Exact Mass: 543.18
• IUPAC Name: 2-[2-(4-chloro-2-hydroxyphenyl)-1,4,10-trimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
• SMILES: CC(C)(C)O.Cc1cccc2c1-c1c(C)c(-c3ccc(Cl)cc3O)c(CC(=O)O)c(C)c1N(S(C)=O)C2
• InChI: InChI=1S/C25H24ClNO4S.C4H10O/c1-13-6-5-7-16-12-27(32(4)31)25-14(2)19(11-21(29)30)23(15(3)24(25)22(13)16)18-9-8-17(26)10-20(18)28;1-4(2,3)5/h5-10,28H,11-12H2,1-4H3,(H,29,30);5H,1-3H3
• InChIKey: ACQZOGSRRHEVFP-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 98.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.11
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[2-(4-chloro-2-hydroxyphenyl)-1,4,10-trimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol (CID 144932092) is 2-[2-(4-chloro-2-hydroxyphenyl)-1,4,10-trimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol.

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

The canonical SMILES for 2-[2-(4-chloro-2-hydroxyphenyl)-1,4,10-trimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.Cc1cccc2c1-c1c(C)c(-c3ccc(Cl)cc3O)c(CC(=O)O)c(C)c1N(S(C)=O)C2.

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

The InChIKey is ACQZOGSRRHEVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO4S.C4H10O/c1-13-6-5-7-16-12-27(32(4)31)25-14(2)19(11-21(29)30)23(15(3)24(25)22(13)16)18-9-8-17(26)10-20(18)28;1-4(2,3)5/h5-10,28H,11-12H2,1-4H3,(H,29,30);5H,1-3H3.

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

2-[2-(4-chloro-2-hydroxyphenyl)-1,4,10-trimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol has a molecular weight of 544.11 g/mol, XLogP of 6.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-chloro-2-hydroxyphenyl)-1,4,10-trimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 144932092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).