5-[3-fluoro-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-2-methylbenzoic acid

C28H26FNO3 — CID 123763594

IUPAC5-[3-fluoro-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-2-methylbenzoic acid
SMILESCc1ccc(-c2cc(F)cc(OCCNC(C)c3cccc4ccccc34)c2)cc1C(=O)O
InChIInChI=1S/C28H26FNO3/c1-18-10-11-21(16-27(18)28(31)32)22-14-23(29)17-24(15-22)33-13-12-30-19(2)25-9-5-7-20-6-3-4-8-26(20)25/h3-11,14-17,19,30H,12-13H2,1-2H3,(H,31,32)
InChIKeyVHRXWAKHBLWTKG-UHFFFAOYSA-N
MW443.52 g/mol
LogP6.38
Rot. Bonds8

About 5-[3-fluoro-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-2-methylbenzoic acid

5-[3-fluoro-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-2-methylbenzoic acid (PubChem CID 123763594) has the molecular formula C28H26FNO3 and a molecular weight of 443.52 g/mol. Its IUPAC name is 5-[3-fluoro-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[3-fluoro-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-2-methylbenzoic acid
PubChem CID123763594
Molecular FormulaC28H26FNO3
Molecular Weight443.52 g/mol
Exact Mass443.19
IUPAC Name5-[3-fluoro-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-2-methylbenzoic acid
SMILESCc1ccc(-c2cc(F)cc(OCCNC(C)c3cccc4ccccc34)c2)cc1C(=O)O
InChIInChI=1S/C28H26FNO3/c1-18-10-11-21(16-27(18)28(31)32)22-14-23(29)17-24(15-22)33-13-12-30-19(2)25-9-5-7-20-6-3-4-8-26(20)25/h3-11,14-17,19,30H,12-13H2,1-2H3,(H,31,32)
InChIKeyVHRXWAKHBLWTKG-UHFFFAOYSA-N
XLogP6.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-chloro-4-(trifluoromethyl)phenyl]-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]benzoic acid
CID 123612555
3-[3-(methylcarbamoyl)-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-5-(trifluoromethyl)benzoic acid
CID 123302696
2,3-difluoro-5-[3-fluoro-5-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]phenyl]benzoic acid
CID 123375715
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-phenylbenzamide
CID 165115788
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-pyridin-3-ylbenzamide
CID 165116197
5-[6-fluoro-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylbenzoic acid;hydrochloride
CID 66549755
2-hydroxy-3-methyl-5-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoic acid
CID 67288005
5-[6-fluoro-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylbenzoic acid;hydrochloride
CID 73295335
2-ethyl-3-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]benzoic acid
CID 67287923
[5-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]carbamic acid
CID 87552764
2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid
CID 853685
N'-(1-naphthalen-1-ylethyl)-N-[(1S)-1-naphthalen-1-ylethyl]oxamide
CID 90809930

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-2-methylbenzoic acid?
The IUPAC name of 5-[3-fluoro-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-2-methylbenzoic acid (CID 123763594) is 5-[3-fluoro-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[3-fluoro-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[3-fluoro-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-2-methylbenzoic acid is Cc1ccc(-c2cc(F)cc(OCCNC(C)c3cccc4ccccc34)c2)cc1C(=O)O.
What is the InChIKey of 5-[3-fluoro-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-2-methylbenzoic acid?
The InChIKey is VHRXWAKHBLWTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO3/c1-18-10-11-21(16-27(18)28(31)32)22-14-23(29)17-24(15-22)33-13-12-30-19(2)25-9-5-7-20-6-3-4-8-26(20)25/h3-11,14-17,19,30H,12-13H2,1-2H3,(H,31,32).
What are the key properties of 5-[3-fluoro-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-2-methylbenzoic acid?
5-[3-fluoro-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-2-methylbenzoic acid has a molecular weight of 443.52 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-2-methylbenzoic acid is sourced from PubChem (CID 123763594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).