3-[2-fluoro-4-[3-[(propan-2-ylamino)methyl]naphthalen-1-yl]phenyl]propanoic acid

C23H24FNO2 — CID 123903818

IUPAC3-[2-fluoro-4-[3-[(propan-2-ylamino)methyl]naphthalen-1-yl]phenyl]propanoic acid
SMILESCC(C)NCc1cc(-c2ccc(CCC(=O)O)c(F)c2)c2ccccc2c1
InChIInChI=1S/C23H24FNO2/c1-15(2)25-14-16-11-18-5-3-4-6-20(18)21(12-16)19-8-7-17(22(24)13-19)9-10-23(26)27/h3-8,11-13,15,25H,9-10,14H2,1-2H3,(H,26,27)
InChIKeyULBMFTKZHGLUDE-UHFFFAOYSA-N
MW365.45 g/mol
LogP5.16
Rot. Bonds7

About 3-[2-fluoro-4-[3-[(propan-2-ylamino)methyl]naphthalen-1-yl]phenyl]propanoic acid

3-[2-fluoro-4-[3-[(propan-2-ylamino)methyl]naphthalen-1-yl]phenyl]propanoic acid (PubChem CID 123903818) has the molecular formula C23H24FNO2 and a molecular weight of 365.45 g/mol. Its IUPAC name is 3-[2-fluoro-4-[3-[(propan-2-ylamino)methyl]naphthalen-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[3-[(propan-2-ylamino)methyl]naphthalen-1-yl]phenyl]propanoic acid
PubChem CID123903818
Molecular FormulaC23H24FNO2
Molecular Weight365.45 g/mol
Exact Mass365.18
IUPAC Name3-[2-fluoro-4-[3-[(propan-2-ylamino)methyl]naphthalen-1-yl]phenyl]propanoic acid
SMILESCC(C)NCc1cc(-c2ccc(CCC(=O)O)c(F)c2)c2ccccc2c1
InChIInChI=1S/C23H24FNO2/c1-15(2)25-14-16-11-18-5-3-4-6-20(18)21(12-16)19-8-7-17(22(24)13-19)9-10-23(26)27/h3-8,11-13,15,25H,9-10,14H2,1-2H3,(H,26,27)
InChIKeyULBMFTKZHGLUDE-UHFFFAOYSA-N
XLogP5.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.45
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]-2-methylphenyl]propanoic acid
CID 144798669
methyl 2-fluoro-5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]benzoate;hydrochloride
CID 122422062
2-chloro-5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]benzoic acid
CID 122422026
3-(2-bicyclo[3.1.0]hexa-1,3,5-trienyl)propanoic acid
CID 66864173
3-(2-fluorophenyl)propanoic acid
CID 2063866
3-(1-naphthalen-1-ylnaphthalen-2-yl)propanoic acid
CID 101432831
3-(2,4-difluorophenyl)propanoic acid;hydrochloride
CID 175907360
N-[(2,6-dimethyl-4-pyridinyl)methyl]-3-(2-fluorophenyl)propanamide
CID 91788479
3-(2-fluoro-4-iodophenyl)propanoic acid
CID 91883071
N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]propan-2-amine
CID 63424149
N-[[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]methyl]propan-2-amine
CID 104738829
3-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-[(2-phenylhydrazinyl)methyl]phenyl]propanoic acid
CID 151684128

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[3-[(propan-2-ylamino)methyl]naphthalen-1-yl]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[3-[(propan-2-ylamino)methyl]naphthalen-1-yl]phenyl]propanoic acid (CID 123903818) is 3-[2-fluoro-4-[3-[(propan-2-ylamino)methyl]naphthalen-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[3-[(propan-2-ylamino)methyl]naphthalen-1-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[3-[(propan-2-ylamino)methyl]naphthalen-1-yl]phenyl]propanoic acid is CC(C)NCc1cc(-c2ccc(CCC(=O)O)c(F)c2)c2ccccc2c1.
What is the InChIKey of 3-[2-fluoro-4-[3-[(propan-2-ylamino)methyl]naphthalen-1-yl]phenyl]propanoic acid?
The InChIKey is ULBMFTKZHGLUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO2/c1-15(2)25-14-16-11-18-5-3-4-6-20(18)21(12-16)19-8-7-17(22(24)13-19)9-10-23(26)27/h3-8,11-13,15,25H,9-10,14H2,1-2H3,(H,26,27).
What are the key properties of 3-[2-fluoro-4-[3-[(propan-2-ylamino)methyl]naphthalen-1-yl]phenyl]propanoic acid?
3-[2-fluoro-4-[3-[(propan-2-ylamino)methyl]naphthalen-1-yl]phenyl]propanoic acid has a molecular weight of 365.45 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[3-[(propan-2-ylamino)methyl]naphthalen-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 123903818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).