2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,8-diethynylnaphthalen-2-yl]oxyphenol

C26H18N2O4 — CID 139999277

IUPAC2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,8-diethynylnaphthalen-2-yl]oxyphenol
SMILESC#Cc1cc(Oc2ccc(O)c(N)c2)c(C#C)c2ccc(Oc3ccc(O)c(N)c3)cc12
InChIInChI=1S/C26H18N2O4/c1-3-15-11-26(32-18-7-10-25(30)23(28)14-18)19(4-2)20-8-5-16(12-21(15)20)31-17-6-9-24(29)22(27)13-17/h1-2,5-14,29-30H,27-28H2
InChIKeyPPBBXYISQCBVTO-UHFFFAOYSA-N
MW422.44 g/mol
LogP4.96
Rot. Bonds4

About 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,8-diethynylnaphthalen-2-yl]oxyphenol

2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,8-diethynylnaphthalen-2-yl]oxyphenol (PubChem CID 139999277) has the molecular formula C26H18N2O4 and a molecular weight of 422.44 g/mol. Its IUPAC name is 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,8-diethynylnaphthalen-2-yl]oxyphenol.

Molecular Properties

Compound Name2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,8-diethynylnaphthalen-2-yl]oxyphenol
PubChem CID139999277
Molecular FormulaC26H18N2O4
Molecular Weight422.44 g/mol
Exact Mass422.13
IUPAC Name2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,8-diethynylnaphthalen-2-yl]oxyphenol
SMILESC#Cc1cc(Oc2ccc(O)c(N)c2)c(C#C)c2ccc(Oc3ccc(O)c(N)c3)cc12
InChIInChI=1S/C26H18N2O4/c1-3-15-11-26(32-18-7-10-25(30)23(28)14-18)19(4-2)20-8-5-16(12-21(15)20)31-17-6-9-24(29)22(27)13-17/h1-2,5-14,29-30H,27-28H2
InChIKeyPPBBXYISQCBVTO-UHFFFAOYSA-N
XLogP4.96
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[3-(3-amino-4-hydroxyphenoxy)-2-ethynylphenoxy]phenol
CID 139999193
2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-2,6,8-triethynylnaphthalen-1-yl]oxyphenol
CID 139999420
2-amino-4-[4-[9-[4-(3-amino-4-hydroxyphenoxy)phenyl]-1,4,5,8-tetraethynylfluoren-9-yl]phenoxy]phenol
CID 139999286
2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-4,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol
CID 139999304
2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,5,8-tris(2-phenylethynyl)naphthalen-2-yl]oxyphenol
CID 139999577
2-amino-4-[1-[2-(3-amino-4-hydroxyphenoxy)-6-ethynylnaphthalen-1-yl]naphthalen-2-yl]oxyphenol
CID 139999574
2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-3,4,7,8-tetrakis(2-phenylethynyl)naphthalen-1-yl]oxyphenol
CID 139999397
2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-7,8-bis(2-phenylethynyl)naphthalen-1-yl]oxyphenol
CID 139999464
2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,7-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol
CID 139999402
2-amino-4-[2-(3-amino-4-hydroxyphenoxy)-3-phenylphenoxy]phenol
CID 129308077
2-amino-4-(4-phenylphenoxy)phenol
CID 141458116
2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,8-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol
CID 139999457

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,8-diethynylnaphthalen-2-yl]oxyphenol?
The IUPAC name of 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,8-diethynylnaphthalen-2-yl]oxyphenol (CID 139999277) is 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,8-diethynylnaphthalen-2-yl]oxyphenol.
What is the SMILES notation for 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,8-diethynylnaphthalen-2-yl]oxyphenol?
The canonical SMILES for 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,8-diethynylnaphthalen-2-yl]oxyphenol is C#Cc1cc(Oc2ccc(O)c(N)c2)c(C#C)c2ccc(Oc3ccc(O)c(N)c3)cc12.
What is the InChIKey of 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,8-diethynylnaphthalen-2-yl]oxyphenol?
The InChIKey is PPBBXYISQCBVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O4/c1-3-15-11-26(32-18-7-10-25(30)23(28)14-18)19(4-2)20-8-5-16(12-21(15)20)31-17-6-9-24(29)22(27)13-17/h1-2,5-14,29-30H,27-28H2.
What are the key properties of 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,8-diethynylnaphthalen-2-yl]oxyphenol?
2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,8-diethynylnaphthalen-2-yl]oxyphenol has a molecular weight of 422.44 g/mol, XLogP of 4.96, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-5,8-diethynylnaphthalen-2-yl]oxyphenol is sourced from PubChem (CID 139999277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).