[1-carboxy-7-(8-fluoronaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride

C21H19ClFNO3 — CID 176652504

IUPAC[1-carboxy-7-(8-fluoronaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride
SMILES[Cl-].[NH3+]C1CCc2ccc(Oc3cccc4cccc(F)c34)cc2C1C(=O)O
InChIInChI=1S/C21H18FNO3.ClH/c22-16-5-1-3-13-4-2-6-18(19(13)16)26-14-9-7-12-8-10-17(23)20(21(24)25)15(12)11-14;/h1-7,9,11,17,20H,8,10,23H2,(H,24,25);1H
InChIKeyZVDPCZZVQSMLOD-UHFFFAOYSA-N
MW387.84 g/mol
LogP0.50
Rot. Bonds3

About [1-carboxy-7-(8-fluoronaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride

[1-carboxy-7-(8-fluoronaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride (PubChem CID 176652504) has the molecular formula C21H19ClFNO3 and a molecular weight of 387.84 g/mol. Its IUPAC name is [1-carboxy-7-(8-fluoronaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride.

Molecular Properties

Compound Name[1-carboxy-7-(8-fluoronaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride
PubChem CID176652504
Molecular FormulaC21H19ClFNO3
Molecular Weight387.84 g/mol
Exact Mass387.10
IUPAC Name[1-carboxy-7-(8-fluoronaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride
SMILES[Cl-].[NH3+]C1CCc2ccc(Oc3cccc4cccc(F)c34)cc2C1C(=O)O
InChIInChI=1S/C21H18FNO3.ClH/c22-16-5-1-3-13-4-2-6-18(19(13)16)26-14-9-7-12-8-10-17(23)20(21(24)25)15(12)11-14;/h1-7,9,11,17,20H,8,10,23H2,(H,24,25);1H
InChIKeyZVDPCZZVQSMLOD-UHFFFAOYSA-N
XLogP0.50
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[1-carboxy-7-[2-(2,3-difluorophenyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride
CID 176652509
[1-carboxy-7-[2-(3,5-difluorophenyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride
CID 176652490
2-amino-7-(8-fluoronaphthalen-1-yl)oxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210405
7-fluoro-2-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 115026714
[2-carboxy-7-[2-(2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride
CID 169210384
2-(3,4-difluorophenoxy)-6-fluorobenzoic acid
CID 79510931
ethane;6-methoxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 142283526
tert-butyl N-[7-[2-(3-fluorophenyl)phenoxy]-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 175940355
7-[2-(2,3,4-trifluorophenyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 175940346
2-fluoro-5-(2-fluorophenoxy)benzamide
CID 175987323
(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-cyclopropyl-4-(2-fluorophenoxy)phenyl]methanone
CID 155366939
2-[(1S)-5-[2-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24985892

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-7-(8-fluoronaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride?
The IUPAC name of [1-carboxy-7-(8-fluoronaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride (CID 176652504) is [1-carboxy-7-(8-fluoronaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride.
What is the SMILES notation for [1-carboxy-7-(8-fluoronaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride?
The canonical SMILES for [1-carboxy-7-(8-fluoronaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride is [Cl-].[NH3+]C1CCc2ccc(Oc3cccc4cccc(F)c34)cc2C1C(=O)O.
What is the InChIKey of [1-carboxy-7-(8-fluoronaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride?
The InChIKey is ZVDPCZZVQSMLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO3.ClH/c22-16-5-1-3-13-4-2-6-18(19(13)16)26-14-9-7-12-8-10-17(23)20(21(24)25)15(12)11-14;/h1-7,9,11,17,20H,8,10,23H2,(H,24,25);1H.
What are the key properties of [1-carboxy-7-(8-fluoronaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride?
[1-carboxy-7-(8-fluoronaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride has a molecular weight of 387.84 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-7-(8-fluoronaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride is sourced from PubChem (CID 176652504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).