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

C23H20ClF2NO3 — CID 174107703

IUPAC2-amino-7-[2-(3,4-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride
SMILESCl.NC1(C(=O)O)CCc2ccc(Oc3ccccc3-c3ccc(F)c(F)c3)cc2C1
InChIInChI=1S/C23H19F2NO3.ClH/c24-19-8-6-15(12-20(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
InChIKeyRGHRGENWRXPRJS-UHFFFAOYSA-N
MW431.87 g/mol
LogP5.12
Rot. Bonds4

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

2-amino-7-[2-(3,4-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride (PubChem CID 174107703) has the molecular formula C23H20ClF2NO3 and a molecular weight of 431.87 g/mol. Its IUPAC name is 2-amino-7-[2-(3,4-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-7-[2-(3,4-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride
PubChem CID174107703
Molecular FormulaC23H20ClF2NO3
Molecular Weight431.87 g/mol
Exact Mass431.11
IUPAC Name2-amino-7-[2-(3,4-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride
SMILESCl.NC1(C(=O)O)CCc2ccc(Oc3ccccc3-c3ccc(F)c(F)c3)cc2C1
InChIInChI=1S/C23H19F2NO3.ClH/c24-19-8-6-15(12-20(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
InChIKeyRGHRGENWRXPRJS-UHFFFAOYSA-N
XLogP5.12
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.87
LogP ≤ 55.12
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-(3,4-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride?
The IUPAC name of 2-amino-7-[2-(3,4-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride (CID 174107703) is 2-amino-7-[2-(3,4-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-amino-7-[2-(3,4-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride?
The canonical SMILES for 2-amino-7-[2-(3,4-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride is Cl.NC1(C(=O)O)CCc2ccc(Oc3ccccc3-c3ccc(F)c(F)c3)cc2C1.
What is the InChIKey of 2-amino-7-[2-(3,4-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride?
The InChIKey is RGHRGENWRXPRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2NO3.ClH/c24-19-8-6-15(12-20(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-(3,4-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride?
2-amino-7-[2-(3,4-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride has a molecular weight of 431.87 g/mol, XLogP of 5.12, 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-(3,4-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 174107703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).