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

C23H21ClFNO3 — CID 174107704

IUPAC2-amino-7-[2-(3-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride
SMILESCl.NC1(C(=O)O)CCc2ccc(Oc3ccccc3-c3cccc(F)c3)cc2C1
InChIInChI=1S/C23H20FNO3.ClH/c24-18-5-3-4-16(12-18)20-6-1-2-7-21(20)28-19-9-8-15-10-11-23(25,22(26)27)14-17(15)13-19;/h1-9,12-13H,10-11,14,25H2,(H,26,27);1H
InChIKeyMVGBQGJBXUUTMK-UHFFFAOYSA-N
MW413.88 g/mol
LogP4.98
Rot. Bonds4

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

2-amino-7-[2-(3-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride (PubChem CID 174107704) has the molecular formula C23H21ClFNO3 and a molecular weight of 413.88 g/mol. Its IUPAC name is 2-amino-7-[2-(3-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-7-[2-(3-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride
PubChem CID174107704
Molecular FormulaC23H21ClFNO3
Molecular Weight413.88 g/mol
Exact Mass413.12
IUPAC Name2-amino-7-[2-(3-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride
SMILESCl.NC1(C(=O)O)CCc2ccc(Oc3ccccc3-c3cccc(F)c3)cc2C1
InChIInChI=1S/C23H20FNO3.ClH/c24-18-5-3-4-16(12-18)20-6-1-2-7-21(20)28-19-9-8-15-10-11-23(25,22(26)27)14-17(15)13-19;/h1-9,12-13H,10-11,14,25H2,(H,26,27);1H
InChIKeyMVGBQGJBXUUTMK-UHFFFAOYSA-N
XLogP4.98
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[2-(3-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride?
The IUPAC name of 2-amino-7-[2-(3-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride (CID 174107704) is 2-amino-7-[2-(3-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-amino-7-[2-(3-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride?
The canonical SMILES for 2-amino-7-[2-(3-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride is Cl.NC1(C(=O)O)CCc2ccc(Oc3ccccc3-c3cccc(F)c3)cc2C1.
What is the InChIKey of 2-amino-7-[2-(3-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride?
The InChIKey is MVGBQGJBXUUTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO3.ClH/c24-18-5-3-4-16(12-18)20-6-1-2-7-21(20)28-19-9-8-15-10-11-23(25,22(26)27)14-17(15)13-19;/h1-9,12-13H,10-11,14,25H2,(H,26,27);1H.
What are the key properties of 2-amino-7-[2-(3-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride?
2-amino-7-[2-(3-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride has a molecular weight of 413.88 g/mol, XLogP of 4.98, 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-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 174107704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).