2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-2,6,8-triethynylnaphthalen-1-yl]oxyphenol

C28H18N2O4 — CID 139999420

IUPAC2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-2,6,8-triethynylnaphthalen-1-yl]oxyphenol
SMILESC#Cc1cc(C#C)c2c(Oc3ccc(O)c(N)c3)c(C#C)ccc2c1Oc1ccc(O)c(N)c1
InChIInChI=1S/C28H18N2O4/c1-4-16-7-10-21-26(28(16)34-20-9-12-25(32)23(30)15-20)17(5-2)13-18(6-3)27(21)33-19-8-11-24(31)22(29)14-19/h1-3,7-15,31-32H,29-30H2
InChIKeyNIQZQBIXGGQDGB-UHFFFAOYSA-N
MW446.46 g/mol
LogP4.94
Rot. Bonds4

About 2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-2,6,8-triethynylnaphthalen-1-yl]oxyphenol

2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-2,6,8-triethynylnaphthalen-1-yl]oxyphenol (PubChem CID 139999420) has the molecular formula C28H18N2O4 and a molecular weight of 446.46 g/mol. Its IUPAC name is 2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-2,6,8-triethynylnaphthalen-1-yl]oxyphenol.

Molecular Properties

Compound Name2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-2,6,8-triethynylnaphthalen-1-yl]oxyphenol
PubChem CID139999420
Molecular FormulaC28H18N2O4
Molecular Weight446.46 g/mol
Exact Mass446.13
IUPAC Name2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-2,6,8-triethynylnaphthalen-1-yl]oxyphenol
SMILESC#Cc1cc(C#C)c2c(Oc3ccc(O)c(N)c3)c(C#C)ccc2c1Oc1ccc(O)c(N)c1
InChIInChI=1S/C28H18N2O4/c1-4-16-7-10-21-26(28(16)34-20-9-12-25(32)23(30)15-20)17(5-2)13-18(6-3)27(21)33-19-8-11-24(31)22(29)14-19/h1-3,7-15,31-32H,29-30H2
InChIKeyNIQZQBIXGGQDGB-UHFFFAOYSA-N
XLogP4.94
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.94
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-[6-(3-amino-4-hydroxyphenoxy)-5,8-diethynylnaphthalen-2-yl]oxyphenol
CID 139999277
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-[3-(3-amino-4-hydroxyphenoxy)-2-ethynylphenoxy]phenol
CID 139999193
2-amino-4-[1-[2-(3-amino-4-hydroxyphenoxy)-6-ethynylnaphthalen-1-yl]naphthalen-2-yl]oxyphenol
CID 139999574
2-amino-4-(4-phenylphenoxy)phenol
CID 141458116
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)-5,7-bis(2-phenylethynyl)naphthalen-2-yl]oxyphenol
CID 139999402
2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-7,8-bis(2-phenylethynyl)naphthalen-1-yl]oxyphenol
CID 139999464
CID 174308979
CID 174308979
2-amino-4-[6-(3-amino-4-hydroxyphenoxy)-1,5,8-tris(2-phenylethynyl)naphthalen-2-yl]oxyphenol
CID 139999577
2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-3,4,7,8-tetrakis(2-phenylethynyl)naphthalen-1-yl]oxyphenol
CID 139999397
2-amino-4-[2-(3-amino-4-hydroxyphenoxy)-3-phenylphenoxy]phenol
CID 129308077

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-2,6,8-triethynylnaphthalen-1-yl]oxyphenol?
The IUPAC name of 2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-2,6,8-triethynylnaphthalen-1-yl]oxyphenol (CID 139999420) is 2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-2,6,8-triethynylnaphthalen-1-yl]oxyphenol.
What is the SMILES notation for 2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-2,6,8-triethynylnaphthalen-1-yl]oxyphenol?
The canonical SMILES for 2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-2,6,8-triethynylnaphthalen-1-yl]oxyphenol is C#Cc1cc(C#C)c2c(Oc3ccc(O)c(N)c3)c(C#C)ccc2c1Oc1ccc(O)c(N)c1.
What is the InChIKey of 2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-2,6,8-triethynylnaphthalen-1-yl]oxyphenol?
The InChIKey is NIQZQBIXGGQDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2O4/c1-4-16-7-10-21-26(28(16)34-20-9-12-25(32)23(30)15-20)17(5-2)13-18(6-3)27(21)33-19-8-11-24(31)22(29)14-19/h1-3,7-15,31-32H,29-30H2.
What are the key properties of 2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-2,6,8-triethynylnaphthalen-1-yl]oxyphenol?
2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-2,6,8-triethynylnaphthalen-1-yl]oxyphenol has a molecular weight of 446.46 g/mol, XLogP of 4.94, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-(3-amino-4-hydroxyphenoxy)-2,6,8-triethynylnaphthalen-1-yl]oxyphenol is sourced from PubChem (CID 139999420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).