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

C25H21ClFNO4 — CID 144931975

IUPAC2-[5-acetyl-2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]acetic acid
SMILESCC(=O)N1Cc2cccc(F)c2-c2c(C)c(-c3ccc(Cl)cc3O)c(CC(=O)O)c(C)c21
InChIInChI=1S/C25H21ClFNO4/c1-12-18(10-21(31)32)22(17-8-7-16(26)9-20(17)30)13(2)23-24-15(5-4-6-19(24)27)11-28(14(3)29)25(12)23/h4-9,30H,10-11H2,1-3H3,(H,31,32)
InChIKeyDWRDVPSPBVPIEZ-UHFFFAOYSA-N
MW453.90 g/mol
LogP5.63
Rot. Bonds3

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

2-[5-acetyl-2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]acetic acid (PubChem CID 144931975) has the molecular formula C25H21ClFNO4 and a molecular weight of 453.90 g/mol. Its IUPAC name is 2-[5-acetyl-2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-acetyl-2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]acetic acid
PubChem CID144931975
Molecular FormulaC25H21ClFNO4
Molecular Weight453.90 g/mol
Exact Mass453.11
IUPAC Name2-[5-acetyl-2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]acetic acid
SMILESCC(=O)N1Cc2cccc(F)c2-c2c(C)c(-c3ccc(Cl)cc3O)c(CC(=O)O)c(C)c21
InChIInChI=1S/C25H21ClFNO4/c1-12-18(10-21(31)32)22(17-8-7-16(26)9-20(17)30)13(2)23-24-15(5-4-6-19(24)27)11-28(14(3)29)25(12)23/h4-9,30H,10-11H2,1-3H3,(H,31,32)
InChIKeyDWRDVPSPBVPIEZ-UHFFFAOYSA-N
XLogP5.63
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.90
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[5-acetyl-2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]acetic acid with MolForge

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Related Compounds

2-[2-(4-chloro-2-hydroxy-5-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
CID 144931870
2-[2-(4-Chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid
CID 144676709
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
2-[2-(4-chloro-2-hydroxyphenyl)-8,10-difluoro-1,4,5-trimethyl-6H-phenanthridin-3-yl]acetic acid
CID 144932341
Butane;2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid;methanol
CID 144676708
2-[2-(4-chloro-2-hydroxyphenyl)-8-(dimethylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
CID 144931424
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;2-methylpropan-2-ol
CID 144931829
ethene;methyl 2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetate;2-methylpropan-2-ol
CID 144932077
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
2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4,6-trimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
CID 144932088

Frequently Asked Questions

What is the IUPAC name of 2-[5-acetyl-2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]acetic acid?
The IUPAC name of 2-[5-acetyl-2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]acetic acid (CID 144931975) is 2-[5-acetyl-2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-acetyl-2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]acetic acid?
The canonical SMILES for 2-[5-acetyl-2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]acetic acid is CC(=O)N1Cc2cccc(F)c2-c2c(C)c(-c3ccc(Cl)cc3O)c(CC(=O)O)c(C)c21.
What is the InChIKey of 2-[5-acetyl-2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]acetic acid?
The InChIKey is DWRDVPSPBVPIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFNO4/c1-12-18(10-21(31)32)22(17-8-7-16(26)9-20(17)30)13(2)23-24-15(5-4-6-19(24)27)11-28(14(3)29)25(12)23/h4-9,30H,10-11H2,1-3H3,(H,31,32).
What are the key properties of 2-[5-acetyl-2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]acetic acid?
2-[5-acetyl-2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]acetic acid has a molecular weight of 453.90 g/mol, XLogP of 5.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-acetyl-2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]acetic acid is sourced from PubChem (CID 144931975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).