2-amino-7-[2-(3-chloro-4-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride

C23H20Cl2FNO3 — CID 174107896

IUPAC2-amino-7-[2-(3-chloro-4-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride
SMILESCl.NC1(C(=O)O)CCc2ccc(Oc3ccccc3-c3ccc(F)c(Cl)c3)cc2C1
InChIInChI=1S/C23H19ClFNO3.ClH/c24-19-12-15(6-8-20(19)25)18-3-1-2-4-21(18)29-17-7-5-14-9-10-23(26,22(27)28)13-16(14)11-17;/h1-8,11-12H,9-10,13,26H2,(H,27,28);1H
InChIKeyZDLOCJJABQILTD-UHFFFAOYSA-N
MW448.32 g/mol
LogP5.63
Rot. Bonds4

About 2-amino-7-[2-(3-chloro-4-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride

2-amino-7-[2-(3-chloro-4-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride (PubChem CID 174107896) has the molecular formula C23H20Cl2FNO3 and a molecular weight of 448.32 g/mol. Its IUPAC name is 2-amino-7-[2-(3-chloro-4-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-7-[2-(3-chloro-4-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride
PubChem CID174107896
Molecular FormulaC23H20Cl2FNO3
Molecular Weight448.32 g/mol
Exact Mass447.08
IUPAC Name2-amino-7-[2-(3-chloro-4-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride
SMILESCl.NC1(C(=O)O)CCc2ccc(Oc3ccccc3-c3ccc(F)c(Cl)c3)cc2C1
InChIInChI=1S/C23H19ClFNO3.ClH/c24-19-12-15(6-8-20(19)25)18-3-1-2-4-21(18)29-17-7-5-14-9-10-23(26,22(27)28)13-16(14)11-17;/h1-8,11-12H,9-10,13,26H2,(H,27,28);1H
InChIKeyZDLOCJJABQILTD-UHFFFAOYSA-N
XLogP5.63
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.32
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-amino-7-[2-(3-chloro-4-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride with MolForge

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Related Compounds

2-amino-7-[2-(3,4-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride
CID 174107703
2-amino-7-[2-(3-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride
CID 174107704
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-ethylphenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210342
2-amino-7-(2-naphthalen-1-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210271
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
2-amino-7-(6-fluoronaphthalen-2-yl)oxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210418
2-amino-7-naphthalen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210308
2-amino-7-[(3-phenyl-2-pyridinyl)oxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210305
[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

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[2-(3-chloro-4-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride?
The IUPAC name of 2-amino-7-[2-(3-chloro-4-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride (CID 174107896) is 2-amino-7-[2-(3-chloro-4-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-amino-7-[2-(3-chloro-4-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride?
The canonical SMILES for 2-amino-7-[2-(3-chloro-4-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride is Cl.NC1(C(=O)O)CCc2ccc(Oc3ccccc3-c3ccc(F)c(Cl)c3)cc2C1.
What is the InChIKey of 2-amino-7-[2-(3-chloro-4-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride?
The InChIKey is ZDLOCJJABQILTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFNO3.ClH/c24-19-12-15(6-8-20(19)25)18-3-1-2-4-21(18)29-17-7-5-14-9-10-23(26,22(27)28)13-16(14)11-17;/h1-8,11-12H,9-10,13,26H2,(H,27,28);1H.
What are the key properties of 2-amino-7-[2-(3-chloro-4-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride?
2-amino-7-[2-(3-chloro-4-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride has a molecular weight of 448.32 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[2-(3-chloro-4-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 174107896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).