2-[2-(4-chloro-2-hydroxy-3-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methoxy-2-methylpropane

C30H35ClFNO4S — CID 144932081

IUPAC2-[2-(4-chloro-2-hydroxy-3-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methoxy-2-methylpropane
SMILESCOC(C)(C)C.CSN1Cc2cccc(F)c2-c2c(C)c(-c3ccc(Cl)c(C)c3O)c(CC(=O)O)c(C)c21
InChIInChI=1S/C25H23ClFNO3S.C5H12O/c1-12-17(10-20(29)30)21(16-8-9-18(26)13(2)25(16)31)14(3)22-23-15(6-5-7-19(23)27)11-28(32-4)24(12)22;1-5(2,3)6-4/h5-9,31H,10-11H2,1-4H3,(H,29,30);1-4H3
InChIKeyYFECFVTXNDTDEF-UHFFFAOYSA-N
MW560.13 g/mol
LogP8.10
Rot. Bonds4

About 2-[2-(4-chloro-2-hydroxy-3-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methoxy-2-methylpropane

2-[2-(4-chloro-2-hydroxy-3-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methoxy-2-methylpropane (PubChem CID 144932081) has the molecular formula C30H35ClFNO4S and a molecular weight of 560.13 g/mol. Its IUPAC name is 2-[2-(4-chloro-2-hydroxy-3-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methoxy-2-methylpropane.

Molecular Properties

Compound Name2-[2-(4-chloro-2-hydroxy-3-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methoxy-2-methylpropane
PubChem CID144932081
Molecular FormulaC30H35ClFNO4S
Molecular Weight560.13 g/mol
Exact Mass559.20
IUPAC Name2-[2-(4-chloro-2-hydroxy-3-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methoxy-2-methylpropane
SMILESCOC(C)(C)C.CSN1Cc2cccc(F)c2-c2c(C)c(-c3ccc(Cl)c(C)c3O)c(CC(=O)O)c(C)c21
InChIInChI=1S/C25H23ClFNO3S.C5H12O/c1-12-17(10-20(29)30)21(16-8-9-18(26)13(2)25(16)31)14(3)22-23-15(6-5-7-19(23)27)11-28(32-4)24(12)22;1-5(2,3)6-4/h5-9,31H,10-11H2,1-4H3,(H,29,30);1-4H3
InChIKeyYFECFVTXNDTDEF-UHFFFAOYSA-N
XLogP8.10
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.13
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-2-hydroxy-3-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methoxy-2-methylpropane?
The IUPAC name of 2-[2-(4-chloro-2-hydroxy-3-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methoxy-2-methylpropane (CID 144932081) is 2-[2-(4-chloro-2-hydroxy-3-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methoxy-2-methylpropane.
What is the SMILES notation for 2-[2-(4-chloro-2-hydroxy-3-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methoxy-2-methylpropane?
The canonical SMILES for 2-[2-(4-chloro-2-hydroxy-3-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methoxy-2-methylpropane is COC(C)(C)C.CSN1Cc2cccc(F)c2-c2c(C)c(-c3ccc(Cl)c(C)c3O)c(CC(=O)O)c(C)c21.
What is the InChIKey of 2-[2-(4-chloro-2-hydroxy-3-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methoxy-2-methylpropane?
The InChIKey is YFECFVTXNDTDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFNO3S.C5H12O/c1-12-17(10-20(29)30)21(16-8-9-18(26)13(2)25(16)31)14(3)22-23-15(6-5-7-19(23)27)11-28(32-4)24(12)22;1-5(2,3)6-4/h5-9,31H,10-11H2,1-4H3,(H,29,30);1-4H3.
What are the key properties of 2-[2-(4-chloro-2-hydroxy-3-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methoxy-2-methylpropane?
2-[2-(4-chloro-2-hydroxy-3-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methoxy-2-methylpropane has a molecular weight of 560.13 g/mol, XLogP of 8.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-2-hydroxy-3-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methoxy-2-methylpropane is sourced from PubChem (CID 144932081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).