3-[2-[(1S)-6-(2-fluoro-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid

C25H24FNO3 — CID 146742824

IUPAC3-[2-[(1S)-6-(2-fluoro-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid
SMILESCc1ccc(Oc2ccc3c(c2)CCC[C@H]3CCc2cnccc2C(=O)O)c(F)c1
InChIInChI=1S/C25H24FNO3/c1-16-5-10-24(23(26)13-16)30-20-8-9-21-17(3-2-4-18(21)14-20)6-7-19-15-27-12-11-22(19)25(28)29/h5,8-15,17H,2-4,6-7H2,1H3,(H,28,29)/t17-/m0/s1
InChIKeyRLKPGFVXIYXDMJ-KRWDZBQOSA-N
MW405.47 g/mol
LogP6.07
Rot. Bonds6

About 3-[2-[(1S)-6-(2-fluoro-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[(1S)-6-(2-fluoro-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 146742824) has the molecular formula C25H24FNO3 and a molecular weight of 405.47 g/mol. Its IUPAC name is 3-[2-[(1S)-6-(2-fluoro-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(1S)-6-(2-fluoro-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid
PubChem CID146742824
Molecular FormulaC25H24FNO3
Molecular Weight405.47 g/mol
Exact Mass405.17
IUPAC Name3-[2-[(1S)-6-(2-fluoro-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid
SMILESCc1ccc(Oc2ccc3c(c2)CCC[C@H]3CCc2cnccc2C(=O)O)c(F)c1
InChIInChI=1S/C25H24FNO3/c1-16-5-10-24(23(26)13-16)30-20-8-9-21-17(3-2-4-18(21)14-20)6-7-19-15-27-12-11-22(19)25(28)29/h5,8-15,17H,2-4,6-7H2,1H3,(H,28,29)/t17-/m0/s1
InChIKeyRLKPGFVXIYXDMJ-KRWDZBQOSA-N
XLogP6.07
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.47
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-6-(2-fluoro-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[2-[(1S)-6-(2-fluoro-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid (CID 146742824) is 3-[2-[(1S)-6-(2-fluoro-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[2-[(1S)-6-(2-fluoro-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[2-[(1S)-6-(2-fluoro-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid is Cc1ccc(Oc2ccc3c(c2)CCC[C@H]3CCc2cnccc2C(=O)O)c(F)c1.
What is the InChIKey of 3-[2-[(1S)-6-(2-fluoro-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid?
The InChIKey is RLKPGFVXIYXDMJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24FNO3/c1-16-5-10-24(23(26)13-16)30-20-8-9-21-17(3-2-4-18(21)14-20)6-7-19-15-27-12-11-22(19)25(28)29/h5,8-15,17H,2-4,6-7H2,1H3,(H,28,29)/t17-/m0/s1.
What are the key properties of 3-[2-[(1S)-6-(2-fluoro-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid?
3-[2-[(1S)-6-(2-fluoro-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 405.47 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-6-(2-fluoro-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 146742824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).