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

C28H34FNO4S — CID 144932097

IUPAC2-[2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
SMILESCCC1c2cccc(F)c2-c2c(C)c(C3=CCC(C)(C)CC3)c(CC(=O)O)c(C)c2N1S(C)(=O)=O
InChIInChI=1S/C28H34FNO4S/c1-7-22-19-9-8-10-21(29)26(19)25-17(3)24(18-11-13-28(4,5)14-12-18)20(15-23(31)32)16(2)27(25)30(22)35(6,33)34/h8-11,22H,7,12-15H2,1-6H3,(H,31,32)
InChIKeyMZCPLSWYLHGSTO-UHFFFAOYSA-N
MW499.65 g/mol
LogP6.56
Rot. Bonds5

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

2-[2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid (PubChem CID 144932097) has the molecular formula C28H34FNO4S and a molecular weight of 499.65 g/mol. Its IUPAC name is 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
PubChem CID144932097
Molecular FormulaC28H34FNO4S
Molecular Weight499.65 g/mol
Exact Mass499.22
IUPAC Name2-[2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
SMILESCCC1c2cccc(F)c2-c2c(C)c(C3=CCC(C)(C)CC3)c(CC(=O)O)c(C)c2N1S(C)(=O)=O
InChIInChI=1S/C28H34FNO4S/c1-7-22-19-9-8-10-21(29)26(19)25-17(3)24(18-11-13-28(4,5)14-12-18)20(15-23(31)32)16(2)27(25)30(22)35(6,33)34/h8-11,22H,7,12-15H2,1-6H3,(H,31,32)
InChIKeyMZCPLSWYLHGSTO-UHFFFAOYSA-N
XLogP6.56
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid with MolForge

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Related Compounds

(2S)-2-tert-butoxy-2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-(p-tolyl)-6H-phenanthridin-3-yl]acetic acid
CID 77847679
(2S)-2-tert-butoxy-2-[2-(2,4-dimethylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
CID 118563165
(2S)-2-tert-butoxy-2-[9-fluoro-1,4-dimethyl-5-methylsulfonyl-2-(p-tolyl)-6H-phenanthridin-3-yl]acetic acid
CID 118583940
(2S)-2-tert-butoxy-2-[7-fluoro-1,4-dimethyl-5-methylsulfonyl-2-(p-tolyl)-6H-phenanthridin-3-yl]acetic acid
CID 118583942
(2S)-2-tert-butoxy-2-[8-fluoro-1,4-dimethyl-5-methylsulfonyl-2-(p-tolyl)-6H-phenanthridin-3-yl]acetic acid
CID 118583946
(2S)-2-[2-(4,4-dimethylcyclohexen-1-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563215
(2S)-2-[7-fluoro-1,4,8-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583924
(2S)-2-[7-fluoro-1,4,10-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583950
(2S)-2-[10-fluoro-2-[2-(methoxymethyl)-4-methylphenyl]-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118584098
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
(2S)-2-[5-amino-10-fluoro-1,4,7-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-4,4-dimethylpentanoic acid
CID 144676747

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid?
The IUPAC name of 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid (CID 144932097) is 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid?
The canonical SMILES for 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid is CCC1c2cccc(F)c2-c2c(C)c(C3=CCC(C)(C)CC3)c(CC(=O)O)c(C)c2N1S(C)(=O)=O.
What is the InChIKey of 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid?
The InChIKey is MZCPLSWYLHGSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FNO4S/c1-7-22-19-9-8-10-21(29)26(19)25-17(3)24(18-11-13-28(4,5)14-12-18)20(15-23(31)32)16(2)27(25)30(22)35(6,33)34/h8-11,22H,7,12-15H2,1-6H3,(H,31,32).
What are the key properties of 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid?
2-[2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid has a molecular weight of 499.65 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid is sourced from PubChem (CID 144932097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).