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

C25H23ClFNO5S — CID 144931870

IUPAC2-[2-(4-chloro-2-hydroxy-5-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
SMILESCc1cc(-c2c(C)c3c(c(C)c2CC(=O)O)N(S(C)(=O)=O)Cc2cccc(F)c2-3)c(O)cc1Cl
InChIInChI=1S/C25H23ClFNO5S/c1-12-8-17(20(29)10-18(12)26)22-14(3)23-24-15(6-5-7-19(24)27)11-28(34(4,32)33)25(23)13(2)16(22)9-21(30)31/h5-8,10,29H,9,11H2,1-4H3,(H,30,31)
InChIKeyBLIGTDQPORNGIP-UHFFFAOYSA-N
MW503.98 g/mol
LogP5.35
Rot. Bonds4

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

2-[2-(4-chloro-2-hydroxy-5-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid (PubChem CID 144931870) has the molecular formula C25H23ClFNO5S and a molecular weight of 503.98 g/mol. Its IUPAC name is 2-[2-(4-chloro-2-hydroxy-5-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chloro-2-hydroxy-5-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
PubChem CID144931870
Molecular FormulaC25H23ClFNO5S
Molecular Weight503.98 g/mol
Exact Mass503.10
IUPAC Name2-[2-(4-chloro-2-hydroxy-5-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
SMILESCc1cc(-c2c(C)c3c(c(C)c2CC(=O)O)N(S(C)(=O)=O)Cc2cccc(F)c2-3)c(O)cc1Cl
InChIInChI=1S/C25H23ClFNO5S/c1-12-8-17(20(29)10-18(12)26)22-14(3)23-24-15(6-5-7-19(24)27)11-28(34(4,32)33)25(23)13(2)16(22)9-21(30)31/h5-8,10,29H,9,11H2,1-4H3,(H,30,31)
InChIKeyBLIGTDQPORNGIP-UHFFFAOYSA-N
XLogP5.35
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.98
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-2-hydroxy-5-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid?
The IUPAC name of 2-[2-(4-chloro-2-hydroxy-5-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid (CID 144931870) is 2-[2-(4-chloro-2-hydroxy-5-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-chloro-2-hydroxy-5-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid?
The canonical SMILES for 2-[2-(4-chloro-2-hydroxy-5-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid is Cc1cc(-c2c(C)c3c(c(C)c2CC(=O)O)N(S(C)(=O)=O)Cc2cccc(F)c2-3)c(O)cc1Cl.
What is the InChIKey of 2-[2-(4-chloro-2-hydroxy-5-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid?
The InChIKey is BLIGTDQPORNGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFNO5S/c1-12-8-17(20(29)10-18(12)26)22-14(3)23-24-15(6-5-7-19(24)27)11-28(34(4,32)33)25(23)13(2)16(22)9-21(30)31/h5-8,10,29H,9,11H2,1-4H3,(H,30,31).
What are the key properties of 2-[2-(4-chloro-2-hydroxy-5-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid?
2-[2-(4-chloro-2-hydroxy-5-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid has a molecular weight of 503.98 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-2-hydroxy-5-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid is sourced from PubChem (CID 144931870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).