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

C24H21ClFNO3S — CID 144676886

IUPAC2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid
SMILESCc1c(-c2ccc(Cl)cc2)c(CC(=O)O)c(C)c2c1-c1c(F)cccc1CN2S(C)=O
InChIInChI=1S/C24H21ClFNO3S/c1-13-18(11-20(28)29)21(15-7-9-17(25)10-8-15)14(2)22-23-16(5-4-6-19(23)26)12-27(24(13)22)31(3)30/h4-10H,11-12H2,1-3H3,(H,28,29)
InChIKeyPFHKCZCODRERSJ-UHFFFAOYSA-N
MW457.95 g/mol
LogP5.67
Rot. Bonds4

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

2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid (PubChem CID 144676886) has the molecular formula C24H21ClFNO3S and a molecular weight of 457.95 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid
PubChem CID144676886
Molecular FormulaC24H21ClFNO3S
Molecular Weight457.95 g/mol
Exact Mass457.09
IUPAC Name2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid
SMILESCc1c(-c2ccc(Cl)cc2)c(CC(=O)O)c(C)c2c1-c1c(F)cccc1CN2S(C)=O
InChIInChI=1S/C24H21ClFNO3S/c1-13-18(11-20(28)29)21(15-7-9-17(25)10-8-15)14(2)22-23-16(5-4-6-19(23)26)12-27(24(13)22)31(3)30/h4-10H,11-12H2,1-3H3,(H,28,29)
InChIKeyPFHKCZCODRERSJ-UHFFFAOYSA-N
XLogP5.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.95
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-tert-butoxy-2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
CID 118563180
3-[4-[[1-[2-(4-chlorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid
CID 59369011
(2S)-2-[2-(4-chloro-2-methylphenyl)-7,10-difluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118584014
(2S)-2-[2-(4-chloro-2-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118584021
(2S)-2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-(1-methylcyclobutyl)oxyacetic acid
CID 118584073
2-[5-[(4-Chloro-3-fluorophenyl)methyl-(3-methylbutyl)amino]-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 140186802
2-[10-fluoro-2-(4-fluorophenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
CID 144676522
2-[7,8-Difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid
CID 144676644
methyl 2-(10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl)acetate
CID 144676876
2-[1-(Fluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid
CID 144931389
2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6H-phenanthridin-3-yl]acetic acid
CID 144931511
2-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-8-fluoro-6-(2-methoxyethyl)-4-methyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
CID 144931795

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid (CID 144676886) is 2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid is Cc1c(-c2ccc(Cl)cc2)c(CC(=O)O)c(C)c2c1-c1c(F)cccc1CN2S(C)=O.
What is the InChIKey of 2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid?
The InChIKey is PFHKCZCODRERSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFNO3S/c1-13-18(11-20(28)29)21(15-7-9-17(25)10-8-15)14(2)22-23-16(5-4-6-19(23)26)12-27(24(13)22)31(3)30/h4-10H,11-12H2,1-3H3,(H,28,29).
What are the key properties of 2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid?
2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid has a molecular weight of 457.95 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid is sourced from PubChem (CID 144676886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).