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

C28H31ClFNO4S — CID 144676885

IUPAC2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.Cc1c(-c2ccc(Cl)cc2)c(CC(=O)O)c(C)c2c1-c1c(F)cccc1CN2S(C)=O
InChIInChI=1S/C24H21ClFNO3S.C4H10O/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;1-4(2,3)5/h4-10H,11-12H2,1-3H3,(H,28,29);5H,1-3H3
InChIKeyBFBUZILIWUEYBY-UHFFFAOYSA-N
MW532.08 g/mol
LogP6.45
Rot. Bonds4

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

2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol (PubChem CID 144676885) has the molecular formula C28H31ClFNO4S and a molecular weight of 532.08 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
PubChem CID144676885
Molecular FormulaC28H31ClFNO4S
Molecular Weight532.08 g/mol
Exact Mass531.16
IUPAC Name2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.Cc1c(-c2ccc(Cl)cc2)c(CC(=O)O)c(C)c2c1-c1c(F)cccc1CN2S(C)=O
InChIInChI=1S/C24H21ClFNO3S.C4H10O/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;1-4(2,3)5/h4-10H,11-12H2,1-3H3,(H,28,29);5H,1-3H3
InChIKeyBFBUZILIWUEYBY-UHFFFAOYSA-N
XLogP6.45
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.08
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol with MolForge

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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
(2S)-2-tert-butoxy-2-[8-chloro-1,4-dimethyl-5-methylsulfonyl-2-(p-tolyl)-6H-phenanthridin-3-yl]acetic acid
CID 118584006
(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
methyl (2S)-2-[2-(4-chloro-2-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118584019
(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
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
2-[(6R)-2-(4,4-dimethylcyclohexen-1-yl)-10-fluoro-6-(2-methoxyethyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
CID 144931814

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;2-methylpropan-2-ol?
The IUPAC name of 2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol (CID 144676885) is 2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol?
The canonical SMILES for 2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.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;2-methylpropan-2-ol?
The InChIKey is BFBUZILIWUEYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFNO3S.C4H10O/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;1-4(2,3)5/h4-10H,11-12H2,1-3H3,(H,28,29);5H,1-3H3.
What are the key properties of 2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol?
2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol has a molecular weight of 532.08 g/mol, XLogP of 6.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 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;2-methylpropan-2-ol is sourced from PubChem (CID 144676885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).