2-amino-7-anthracen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride

C25H22ClNO3 — CID 174107867

IUPAC2-amino-7-anthracen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride
SMILESCl.NC1(C(=O)O)CCc2ccc(Oc3ccc4cc5ccccc5cc4c3)cc2C1
InChIInChI=1S/C25H21NO3.ClH/c26-25(24(27)28)10-9-16-5-7-23(14-21(16)15-25)29-22-8-6-19-11-17-3-1-2-4-18(17)12-20(19)13-22;/h1-8,11-14H,9-10,15,26H2,(H,27,28);1H
InChIKeyPWZYWGNPDIFMEC-UHFFFAOYSA-N
MW419.91 g/mol
LogP5.48
Rot. Bonds3

About 2-amino-7-anthracen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride

2-amino-7-anthracen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride (PubChem CID 174107867) has the molecular formula C25H22ClNO3 and a molecular weight of 419.91 g/mol. Its IUPAC name is 2-amino-7-anthracen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-7-anthracen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride
PubChem CID174107867
Molecular FormulaC25H22ClNO3
Molecular Weight419.91 g/mol
Exact Mass419.13
IUPAC Name2-amino-7-anthracen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride
SMILESCl.NC1(C(=O)O)CCc2ccc(Oc3ccc4cc5ccccc5cc4c3)cc2C1
InChIInChI=1S/C25H21NO3.ClH/c26-25(24(27)28)10-9-16-5-7-23(14-21(16)15-25)29-22-8-6-19-11-17-3-1-2-4-18(17)12-20(19)13-22;/h1-8,11-14H,9-10,15,26H2,(H,27,28);1H
InChIKeyPWZYWGNPDIFMEC-UHFFFAOYSA-N
XLogP5.48
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-7-naphthalen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210308
2-amino-7-(6-fluoronaphthalen-2-yl)oxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210418
2-amino-7-(2-naphthalen-1-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210271
2-amino-7-(8-fluoronaphthalen-1-yl)oxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210405
2-amino-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride
CID 174107813
2-amino-7-[2-(2,3,4,5,6-pentafluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210392
2-amino-7-[(3-phenyl-2-pyridinyl)oxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210305
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-pyridin-2-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210210
2-amino-6-(4-pyridin-3-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid;dihydrochloride
CID 174107814
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 2-amino-7-anthracen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride?
The IUPAC name of 2-amino-7-anthracen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride (CID 174107867) is 2-amino-7-anthracen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-amino-7-anthracen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride?
The canonical SMILES for 2-amino-7-anthracen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride is Cl.NC1(C(=O)O)CCc2ccc(Oc3ccc4cc5ccccc5cc4c3)cc2C1.
What is the InChIKey of 2-amino-7-anthracen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride?
The InChIKey is PWZYWGNPDIFMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3.ClH/c26-25(24(27)28)10-9-16-5-7-23(14-21(16)15-25)29-22-8-6-19-11-17-3-1-2-4-18(17)12-20(19)13-22;/h1-8,11-14H,9-10,15,26H2,(H,27,28);1H.
What are the key properties of 2-amino-7-anthracen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride?
2-amino-7-anthracen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride has a molecular weight of 419.91 g/mol, XLogP of 5.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-anthracen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 174107867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).