ethene;methyl 2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetate;2-methylpropan-2-ol

C31H38ClNO4S — CID 144932077

About ethene;methyl 2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetate;2-methylpropan-2-ol

ethene;methyl 2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetate;2-methylpropan-2-ol (PubChem CID 144932077) has the molecular formula C31H38ClNO4S and a molecular weight of 556.17 g/mol. Its IUPAC name is ethene;methyl 2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetate;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: ethene;methyl 2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetate;2-methylpropan-2-ol
• PubChem CID: 144932077
• Molecular Formula: C31H38ClNO4S
• Molecular Weight: 556.17 g/mol
• Exact Mass: 555.22
• IUPAC Name: ethene;methyl 2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetate;2-methylpropan-2-ol
• SMILES: C=C.CC(C)(C)O.COC(=O)Cc1c(C)c2c(c(C)c1-c1ccc(Cl)cc1O)-c1ccccc1CN2SC
• InChI: InChI=1S/C25H24ClNO3S.C4H10O.C2H4/c1-14-20(12-22(29)30-3)23(19-10-9-17(26)11-21(19)28)15(2)24-18-8-6-5-7-16(18)13-27(31-4)25(14)24;1-4(2,3)5;1-2/h5-11,28H,12-13H2,1-4H3;5H,1-3H3;1-2H2
• InChIKey: XXQNHRXCSJAJOZ-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.17
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethene;methyl 2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetate;2-methylpropan-2-ol?

The IUPAC name of ethene;methyl 2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetate;2-methylpropan-2-ol (CID 144932077) is ethene;methyl 2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetate;2-methylpropan-2-ol.

What is the SMILES notation for ethene;methyl 2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetate;2-methylpropan-2-ol?

The canonical SMILES for ethene;methyl 2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetate;2-methylpropan-2-ol is C=C.CC(C)(C)O.COC(=O)Cc1c(C)c2c(c(C)c1-c1ccc(Cl)cc1O)-c1ccccc1CN2SC.

What is the InChIKey of ethene;methyl 2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetate;2-methylpropan-2-ol?

The InChIKey is XXQNHRXCSJAJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO3S.C4H10O.C2H4/c1-14-20(12-22(29)30-3)23(19-10-9-17(26)11-21(19)28)15(2)24-18-8-6-5-7-16(18)13-27(31-4)25(14)24;1-4(2,3)5;1-2/h5-11,28H,12-13H2,1-4H3;5H,1-3H3;1-2H2.

What are the key properties of ethene;methyl 2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetate;2-methylpropan-2-ol?

ethene;methyl 2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetate;2-methylpropan-2-ol has a molecular weight of 556.17 g/mol, XLogP of 7.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethene;methyl 2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetate;2-methylpropan-2-ol is sourced from PubChem (CID 144932077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).