[2-carboxy-7-[2-(2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride

C23H21ClFNO3 — CID 169210384

IUPAC[2-carboxy-7-[2-(2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride
SMILES[Cl-].[NH3+]C1(C(=O)O)CCc2ccc(Oc3ccccc3-c3ccccc3F)cc2C1
InChIInChI=1S/C23H20FNO3.ClH/c24-20-7-3-1-5-18(20)19-6-2-4-8-21(19)28-17-10-9-15-11-12-23(25,22(26)27)14-16(15)13-17;/h1-10,13H,11-12,14,25H2,(H,26,27);1H
InChIKeyNEOUZCDAMAOTQW-UHFFFAOYSA-N
MW413.88 g/mol
LogP0.84
Rot. Bonds4

About [2-carboxy-7-[2-(2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride

[2-carboxy-7-[2-(2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride (PubChem CID 169210384) has the molecular formula C23H21ClFNO3 and a molecular weight of 413.88 g/mol. Its IUPAC name is [2-carboxy-7-[2-(2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride.

Molecular Properties

Compound Name[2-carboxy-7-[2-(2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride
PubChem CID169210384
Molecular FormulaC23H21ClFNO3
Molecular Weight413.88 g/mol
Exact Mass413.12
IUPAC Name[2-carboxy-7-[2-(2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride
SMILES[Cl-].[NH3+]C1(C(=O)O)CCc2ccc(Oc3ccccc3-c3ccccc3F)cc2C1
InChIInChI=1S/C23H20FNO3.ClH/c24-20-7-3-1-5-18(20)19-6-2-4-8-21(19)28-17-10-9-15-11-12-23(25,22(26)27)14-16(15)13-17;/h1-10,13H,11-12,14,25H2,(H,26,27);1H
InChIKeyNEOUZCDAMAOTQW-UHFFFAOYSA-N
XLogP0.84
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-carboxy-7-[2-(2,3-dichloro-5-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride
CID 169210200
2-amino-7-[2-(2,3,4,5,6-pentafluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210392
2-amino-7-[2-(3,4-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride
CID 174107703
2-amino-7-(2-naphthalen-1-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210271
2-amino-7-[2-(3-chloro-4-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride
CID 174107896
2-amino-7-[2-(3-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride
CID 174107704
2-amino-7-(2-pyridin-2-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210210
2-amino-7-(8-fluoronaphthalen-1-yl)oxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210405
[1-carboxy-7-[2-(2,3-difluorophenyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride
CID 176652509
2-amino-7-[2-(3-ethylphenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210342
[1-carboxy-7-[2-(3,5-difluorophenyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride
CID 176652490
2-amino-7-(6-fluoronaphthalen-2-yl)oxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210418

Frequently Asked Questions

What is the IUPAC name of [2-carboxy-7-[2-(2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride?
The IUPAC name of [2-carboxy-7-[2-(2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride (CID 169210384) is [2-carboxy-7-[2-(2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride.
What is the SMILES notation for [2-carboxy-7-[2-(2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride?
The canonical SMILES for [2-carboxy-7-[2-(2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride is [Cl-].[NH3+]C1(C(=O)O)CCc2ccc(Oc3ccccc3-c3ccccc3F)cc2C1.
What is the InChIKey of [2-carboxy-7-[2-(2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride?
The InChIKey is NEOUZCDAMAOTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO3.ClH/c24-20-7-3-1-5-18(20)19-6-2-4-8-21(19)28-17-10-9-15-11-12-23(25,22(26)27)14-16(15)13-17;/h1-10,13H,11-12,14,25H2,(H,26,27);1H.
What are the key properties of [2-carboxy-7-[2-(2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride?
[2-carboxy-7-[2-(2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride has a molecular weight of 413.88 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carboxy-7-[2-(2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride is sourced from PubChem (CID 169210384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).