(2-hydroxy-2-methylpropyl) 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethyl)-6H-phenanthridin-3-yl]acetate

C30H32F3NO5S — CID 146208054

IUPAC(2-hydroxy-2-methylpropyl) 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethyl)-6H-phenanthridin-3-yl]acetate
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)OCC(C)(C)O)N(S(C)(=O)=O)Cc2cc(C(F)(F)F)ccc2-3)cc1
InChIInChI=1S/C30H32F3NO5S/c1-17-7-9-20(10-8-17)26-19(3)27-23-12-11-22(30(31,32)33)13-21(23)15-34(40(6,37)38)28(27)18(2)24(26)14-25(35)39-16-29(4,5)36/h7-13,36H,14-16H2,1-6H3
InChIKeyYJTREILRHBKEGA-UHFFFAOYSA-N
MW575.65 g/mol
LogP6.10
Rot. Bonds6

About (2-hydroxy-2-methylpropyl) 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethyl)-6H-phenanthridin-3-yl]acetate

(2-hydroxy-2-methylpropyl) 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethyl)-6H-phenanthridin-3-yl]acetate (PubChem CID 146208054) has the molecular formula C30H32F3NO5S and a molecular weight of 575.65 g/mol. Its IUPAC name is (2-hydroxy-2-methylpropyl) 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethyl)-6H-phenanthridin-3-yl]acetate.

Molecular Properties

Compound Name(2-hydroxy-2-methylpropyl) 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethyl)-6H-phenanthridin-3-yl]acetate
PubChem CID146208054
Molecular FormulaC30H32F3NO5S
Molecular Weight575.65 g/mol
Exact Mass575.20
IUPAC Name(2-hydroxy-2-methylpropyl) 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethyl)-6H-phenanthridin-3-yl]acetate
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)OCC(C)(C)O)N(S(C)(=O)=O)Cc2cc(C(F)(F)F)ccc2-3)cc1
InChIInChI=1S/C30H32F3NO5S/c1-17-7-9-20(10-8-17)26-19(3)27-23-12-11-22(30(31,32)33)13-21(23)15-34(40(6,37)38)28(27)18(2)24(26)14-25(35)39-16-29(4,5)36/h7-13,36H,14-16H2,1-6H3
InChIKeyYJTREILRHBKEGA-UHFFFAOYSA-N
XLogP6.10
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.65
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methylpropyl) 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethyl)-6H-phenanthridin-3-yl]acetate?
The IUPAC name of (2-hydroxy-2-methylpropyl) 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethyl)-6H-phenanthridin-3-yl]acetate (CID 146208054) is (2-hydroxy-2-methylpropyl) 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethyl)-6H-phenanthridin-3-yl]acetate.
What is the SMILES notation for (2-hydroxy-2-methylpropyl) 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethyl)-6H-phenanthridin-3-yl]acetate?
The canonical SMILES for (2-hydroxy-2-methylpropyl) 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethyl)-6H-phenanthridin-3-yl]acetate is Cc1ccc(-c2c(C)c3c(c(C)c2CC(=O)OCC(C)(C)O)N(S(C)(=O)=O)Cc2cc(C(F)(F)F)ccc2-3)cc1.
What is the InChIKey of (2-hydroxy-2-methylpropyl) 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethyl)-6H-phenanthridin-3-yl]acetate?
The InChIKey is YJTREILRHBKEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3NO5S/c1-17-7-9-20(10-8-17)26-19(3)27-23-12-11-22(30(31,32)33)13-21(23)15-34(40(6,37)38)28(27)18(2)24(26)14-25(35)39-16-29(4,5)36/h7-13,36H,14-16H2,1-6H3.
What are the key properties of (2-hydroxy-2-methylpropyl) 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethyl)-6H-phenanthridin-3-yl]acetate?
(2-hydroxy-2-methylpropyl) 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethyl)-6H-phenanthridin-3-yl]acetate has a molecular weight of 575.65 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-methylpropyl) 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethyl)-6H-phenanthridin-3-yl]acetate is sourced from PubChem (CID 146208054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).