2-[2-(4-chloro-2-hydroxyphenyl)-8,10-difluoro-1,4,5-trimethyl-6H-phenanthridin-3-yl]acetic acid

C24H20ClF2NO3 — CID 144932341

IUPAC2-[2-(4-chloro-2-hydroxyphenyl)-8,10-difluoro-1,4,5-trimethyl-6H-phenanthridin-3-yl]acetic acid
SMILESCc1c(-c2ccc(Cl)cc2O)c(CC(=O)O)c(C)c2c1-c1c(F)cc(F)cc1CN2C
InChIInChI=1S/C24H20ClF2NO3/c1-11-17(9-20(30)31)21(16-5-4-14(25)7-19(16)29)12(2)22-23-13(10-28(3)24(11)22)6-15(26)8-18(23)27/h4-8,29H,9-10H2,1-3H3,(H,30,31)
InChIKeyVUBXVSSMYVLPHG-UHFFFAOYSA-N
MW443.88 g/mol
LogP5.85
Rot. Bonds3

About 2-[2-(4-chloro-2-hydroxyphenyl)-8,10-difluoro-1,4,5-trimethyl-6H-phenanthridin-3-yl]acetic acid

2-[2-(4-chloro-2-hydroxyphenyl)-8,10-difluoro-1,4,5-trimethyl-6H-phenanthridin-3-yl]acetic acid (PubChem CID 144932341) has the molecular formula C24H20ClF2NO3 and a molecular weight of 443.88 g/mol. Its IUPAC name is 2-[2-(4-chloro-2-hydroxyphenyl)-8,10-difluoro-1,4,5-trimethyl-6H-phenanthridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chloro-2-hydroxyphenyl)-8,10-difluoro-1,4,5-trimethyl-6H-phenanthridin-3-yl]acetic acid
PubChem CID144932341
Molecular FormulaC24H20ClF2NO3
Molecular Weight443.88 g/mol
Exact Mass443.11
IUPAC Name2-[2-(4-chloro-2-hydroxyphenyl)-8,10-difluoro-1,4,5-trimethyl-6H-phenanthridin-3-yl]acetic acid
SMILESCc1c(-c2ccc(Cl)cc2O)c(CC(=O)O)c(C)c2c1-c1c(F)cc(F)cc1CN2C
InChIInChI=1S/C24H20ClF2NO3/c1-11-17(9-20(30)31)21(16-5-4-14(25)7-19(16)29)12(2)22-23-13(10-28(3)24(11)22)6-15(26)8-18(23)27/h4-8,29H,9-10H2,1-3H3,(H,30,31)
InChIKeyVUBXVSSMYVLPHG-UHFFFAOYSA-N
XLogP5.85
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.88
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-(4-chloro-2-hydroxyphenyl)-8,10-difluoro-1,4,5-trimethyl-6H-phenanthridin-3-yl]acetic acid with MolForge

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Related Compounds

(2S)-2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118584020
2-[2-(4-chloro-2-hydroxy-5-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
CID 144931870
2-[5-acetyl-2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]acetic acid
CID 144931975
3-[2-(3-chloro-2-fluoro-5-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid
CID 145405937
2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
CID 146208068
Methyl 2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetate
CID 144676565
2-[2-(4-Chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid
CID 144676709
2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid
CID 144676886
2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-8-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]morpholin-4-yl]-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
CID 144931830
2-[2-(4-chloro-2-hydroxy-3-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
CID 144932082
2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4,6-trimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
CID 144932089
Butane;2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid;methanol
CID 144676708

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-2-hydroxyphenyl)-8,10-difluoro-1,4,5-trimethyl-6H-phenanthridin-3-yl]acetic acid?
The IUPAC name of 2-[2-(4-chloro-2-hydroxyphenyl)-8,10-difluoro-1,4,5-trimethyl-6H-phenanthridin-3-yl]acetic acid (CID 144932341) is 2-[2-(4-chloro-2-hydroxyphenyl)-8,10-difluoro-1,4,5-trimethyl-6H-phenanthridin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-chloro-2-hydroxyphenyl)-8,10-difluoro-1,4,5-trimethyl-6H-phenanthridin-3-yl]acetic acid?
The canonical SMILES for 2-[2-(4-chloro-2-hydroxyphenyl)-8,10-difluoro-1,4,5-trimethyl-6H-phenanthridin-3-yl]acetic acid is Cc1c(-c2ccc(Cl)cc2O)c(CC(=O)O)c(C)c2c1-c1c(F)cc(F)cc1CN2C.
What is the InChIKey of 2-[2-(4-chloro-2-hydroxyphenyl)-8,10-difluoro-1,4,5-trimethyl-6H-phenanthridin-3-yl]acetic acid?
The InChIKey is VUBXVSSMYVLPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF2NO3/c1-11-17(9-20(30)31)21(16-5-4-14(25)7-19(16)29)12(2)22-23-13(10-28(3)24(11)22)6-15(26)8-18(23)27/h4-8,29H,9-10H2,1-3H3,(H,30,31).
What are the key properties of 2-[2-(4-chloro-2-hydroxyphenyl)-8,10-difluoro-1,4,5-trimethyl-6H-phenanthridin-3-yl]acetic acid?
2-[2-(4-chloro-2-hydroxyphenyl)-8,10-difluoro-1,4,5-trimethyl-6H-phenanthridin-3-yl]acetic acid has a molecular weight of 443.88 g/mol, XLogP of 5.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-2-hydroxyphenyl)-8,10-difluoro-1,4,5-trimethyl-6H-phenanthridin-3-yl]acetic acid is sourced from PubChem (CID 144932341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).