[1-carboxy-7-[2-(3,5-difluorophenyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride

C23H20ClF2NO3 — CID 176652490

IUPAC[1-carboxy-7-[2-(3,5-difluorophenyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride
SMILES[Cl-].[NH3+]C1CCc2ccc(Oc3ccccc3-c3cc(F)cc(F)c3)cc2C1C(=O)O
InChIInChI=1S/C23H19F2NO3.ClH/c24-15-9-14(10-16(25)11-15)18-3-1-2-4-21(18)29-17-7-5-13-6-8-20(26)22(23(27)28)19(13)12-17;/h1-5,7,9-12,20,22H,6,8,26H2,(H,27,28);1H
InChIKeyOJQUDUAJCWPDAQ-UHFFFAOYSA-N
MW431.87 g/mol
LogP1.15
Rot. Bonds4

About [1-carboxy-7-[2-(3,5-difluorophenyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride

[1-carboxy-7-[2-(3,5-difluorophenyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride (PubChem CID 176652490) has the molecular formula C23H20ClF2NO3 and a molecular weight of 431.87 g/mol. Its IUPAC name is [1-carboxy-7-[2-(3,5-difluorophenyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride.

Molecular Properties

Compound Name[1-carboxy-7-[2-(3,5-difluorophenyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride
PubChem CID176652490
Molecular FormulaC23H20ClF2NO3
Molecular Weight431.87 g/mol
Exact Mass431.11
IUPAC Name[1-carboxy-7-[2-(3,5-difluorophenyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride
SMILES[Cl-].[NH3+]C1CCc2ccc(Oc3ccccc3-c3cc(F)cc(F)c3)cc2C1C(=O)O
InChIInChI=1S/C23H19F2NO3.ClH/c24-15-9-14(10-16(25)11-15)18-3-1-2-4-21(18)29-17-7-5-13-6-8-20(26)22(23(27)28)19(13)12-17;/h1-5,7,9-12,20,22H,6,8,26H2,(H,27,28);1H
InChIKeyOJQUDUAJCWPDAQ-UHFFFAOYSA-N
XLogP1.15
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.87
LogP ≤ 51.15
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-(8-fluoronaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride
CID 176652504
tert-butyl N-[7-[2-(3-fluorophenyl)phenoxy]-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 175940355
7-fluoro-2-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 115026714
2-amino-7-[2-(3-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride
CID 174107704
[2-carboxy-7-[2-(2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride
CID 169210384
[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-[3-fluoro-5-(2-methoxyphenyl)phenyl]acetic acid
CID 165436051
1-fluoro-3-(2-phenoxyphenyl)benzene
CID 56979029
2-amino-7-[2-(3-chloro-4-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride
CID 174107896

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-7-[2-(3,5-difluorophenyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride?
The IUPAC name of [1-carboxy-7-[2-(3,5-difluorophenyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride (CID 176652490) is [1-carboxy-7-[2-(3,5-difluorophenyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride.
What is the SMILES notation for [1-carboxy-7-[2-(3,5-difluorophenyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride?
The canonical SMILES for [1-carboxy-7-[2-(3,5-difluorophenyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride is [Cl-].[NH3+]C1CCc2ccc(Oc3ccccc3-c3cc(F)cc(F)c3)cc2C1C(=O)O.
What is the InChIKey of [1-carboxy-7-[2-(3,5-difluorophenyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride?
The InChIKey is OJQUDUAJCWPDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2NO3.ClH/c24-15-9-14(10-16(25)11-15)18-3-1-2-4-21(18)29-17-7-5-13-6-8-20(26)22(23(27)28)19(13)12-17;/h1-5,7,9-12,20,22H,6,8,26H2,(H,27,28);1H.
What are the key properties of [1-carboxy-7-[2-(3,5-difluorophenyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride?
[1-carboxy-7-[2-(3,5-difluorophenyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride has a molecular weight of 431.87 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-7-[2-(3,5-difluorophenyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride is sourced from PubChem (CID 176652490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).