2-[3-(2-cyclohexyl-2-oxoethyl)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid

C26H30FNO3 — CID 58476284

IUPAC2-[3-(2-cyclohexyl-2-oxoethyl)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
SMILESCC1(C)Cc2cc(C(=O)O)ccc2NC1c1ccc(F)c(CC(=O)C2CCCCC2)c1
InChIInChI=1S/C26H30FNO3/c1-26(2)15-20-13-18(25(30)31)9-11-22(20)28-24(26)17-8-10-21(27)19(12-17)14-23(29)16-6-4-3-5-7-16/h8-13,16,24,28H,3-7,14-15H2,1-2H3,(H,30,31)
InChIKeyBYRBBARLDIHUQX-UHFFFAOYSA-N
MW423.53 g/mol
LogP5.95
Rot. Bonds5

About 2-[3-(2-cyclohexyl-2-oxoethyl)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid

2-[3-(2-cyclohexyl-2-oxoethyl)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid (PubChem CID 58476284) has the molecular formula C26H30FNO3 and a molecular weight of 423.53 g/mol. Its IUPAC name is 2-[3-(2-cyclohexyl-2-oxoethyl)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2-cyclohexyl-2-oxoethyl)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
PubChem CID58476284
Molecular FormulaC26H30FNO3
Molecular Weight423.53 g/mol
Exact Mass423.22
IUPAC Name2-[3-(2-cyclohexyl-2-oxoethyl)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
SMILESCC1(C)Cc2cc(C(=O)O)ccc2NC1c1ccc(F)c(CC(=O)C2CCCCC2)c1
InChIInChI=1S/C26H30FNO3/c1-26(2)15-20-13-18(25(30)31)9-11-22(20)28-24(26)17-8-10-21(27)19(12-17)14-23(29)16-6-4-3-5-7-16/h8-13,16,24,28H,3-7,14-15H2,1-2H3,(H,30,31)
InChIKeyBYRBBARLDIHUQX-UHFFFAOYSA-N
XLogP5.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyclohexyl-2-oxoethyl)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The IUPAC name of 2-[3-(2-cyclohexyl-2-oxoethyl)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid (CID 58476284) is 2-[3-(2-cyclohexyl-2-oxoethyl)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid.
What is the SMILES notation for 2-[3-(2-cyclohexyl-2-oxoethyl)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The canonical SMILES for 2-[3-(2-cyclohexyl-2-oxoethyl)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid is CC1(C)Cc2cc(C(=O)O)ccc2NC1c1ccc(F)c(CC(=O)C2CCCCC2)c1.
What is the InChIKey of 2-[3-(2-cyclohexyl-2-oxoethyl)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The InChIKey is BYRBBARLDIHUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO3/c1-26(2)15-20-13-18(25(30)31)9-11-22(20)28-24(26)17-8-10-21(27)19(12-17)14-23(29)16-6-4-3-5-7-16/h8-13,16,24,28H,3-7,14-15H2,1-2H3,(H,30,31).
What are the key properties of 2-[3-(2-cyclohexyl-2-oxoethyl)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
2-[3-(2-cyclohexyl-2-oxoethyl)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid has a molecular weight of 423.53 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-cyclohexyl-2-oxoethyl)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid is sourced from PubChem (CID 58476284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).