5-fluoro-2-[[4-[3-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]phenoxy]methyl]benzoic acid

C31H28FNO3 — CID 24821263

IUPAC5-fluoro-2-[[4-[3-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]phenoxy]methyl]benzoic acid
SMILESCC1CCc2ccccc2N1Cc1cccc(-c2ccc(OCc3ccc(F)cc3C(=O)O)cc2)c1
InChIInChI=1S/C31H28FNO3/c1-21-9-10-24-6-2-3-8-30(24)33(21)19-22-5-4-7-25(17-22)23-12-15-28(16-13-23)36-20-26-11-14-27(32)18-29(26)31(34)35/h2-8,11-18,21H,9-10,19-20H2,1H3,(H,34,35)
InChIKeyYTWAOBBRLNYZJS-UHFFFAOYSA-N
MW481.57 g/mol
LogP7.11
Rot. Bonds7

About 5-fluoro-2-[[4-[3-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]phenoxy]methyl]benzoic acid

5-fluoro-2-[[4-[3-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]phenoxy]methyl]benzoic acid (PubChem CID 24821263) has the molecular formula C31H28FNO3 and a molecular weight of 481.57 g/mol. Its IUPAC name is 5-fluoro-2-[[4-[3-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[[4-[3-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]phenoxy]methyl]benzoic acid
PubChem CID24821263
Molecular FormulaC31H28FNO3
Molecular Weight481.57 g/mol
Exact Mass481.21
IUPAC Name5-fluoro-2-[[4-[3-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]phenoxy]methyl]benzoic acid
SMILESCC1CCc2ccccc2N1Cc1cccc(-c2ccc(OCc3ccc(F)cc3C(=O)O)cc2)c1
InChIInChI=1S/C31H28FNO3/c1-21-9-10-24-6-2-3-8-30(24)33(21)19-22-5-4-7-25(17-22)23-12-15-28(16-13-23)36-20-26-11-14-27(32)18-29(26)31(34)35/h2-8,11-18,21H,9-10,19-20H2,1H3,(H,34,35)
InChIKeyYTWAOBBRLNYZJS-UHFFFAOYSA-N
XLogP7.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[4-[3-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 5-fluoro-2-[[4-[3-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]phenoxy]methyl]benzoic acid (CID 24821263) is 5-fluoro-2-[[4-[3-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[[4-[3-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[[4-[3-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]phenoxy]methyl]benzoic acid is CC1CCc2ccccc2N1Cc1cccc(-c2ccc(OCc3ccc(F)cc3C(=O)O)cc2)c1.
What is the InChIKey of 5-fluoro-2-[[4-[3-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]phenoxy]methyl]benzoic acid?
The InChIKey is YTWAOBBRLNYZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FNO3/c1-21-9-10-24-6-2-3-8-30(24)33(21)19-22-5-4-7-25(17-22)23-12-15-28(16-13-23)36-20-26-11-14-27(32)18-29(26)31(34)35/h2-8,11-18,21H,9-10,19-20H2,1H3,(H,34,35).
What are the key properties of 5-fluoro-2-[[4-[3-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]phenoxy]methyl]benzoic acid?
5-fluoro-2-[[4-[3-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]phenoxy]methyl]benzoic acid has a molecular weight of 481.57 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[4-[3-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 24821263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).