(4-aminonaphthalen-1-yl) 4-aminobenzoate;(4-aminophenyl) 4-aminobenzoate

C30H26N4O4 — CID 162060432

IUPAC(4-aminonaphthalen-1-yl) 4-aminobenzoate;(4-aminophenyl) 4-aminobenzoate
SMILESNc1ccc(C(=O)Oc2ccc(N)c3ccccc23)cc1.Nc1ccc(OC(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C17H14N2O2.C13H12N2O2/c18-12-7-5-11(6-8-12)17(20)21-16-10-9-15(19)13-3-1-2-4-14(13)16;14-10-3-1-9(2-4-10)13(16)17-12-7-5-11(15)6-8-12/h1-10H,18-19H2;1-8H,14-15H2
InChIKeyYZTLUPIGONHZGT-UHFFFAOYSA-N
MW506.56 g/mol
LogP5.29
Rot. Bonds4

About (4-aminonaphthalen-1-yl) 4-aminobenzoate;(4-aminophenyl) 4-aminobenzoate

(4-aminonaphthalen-1-yl) 4-aminobenzoate;(4-aminophenyl) 4-aminobenzoate (PubChem CID 162060432) has the molecular formula C30H26N4O4 and a molecular weight of 506.56 g/mol. Its IUPAC name is (4-aminonaphthalen-1-yl) 4-aminobenzoate;(4-aminophenyl) 4-aminobenzoate.

Molecular Properties

Compound Name(4-aminonaphthalen-1-yl) 4-aminobenzoate;(4-aminophenyl) 4-aminobenzoate
PubChem CID162060432
Molecular FormulaC30H26N4O4
Molecular Weight506.56 g/mol
Exact Mass506.20
IUPAC Name(4-aminonaphthalen-1-yl) 4-aminobenzoate;(4-aminophenyl) 4-aminobenzoate
SMILESNc1ccc(C(=O)Oc2ccc(N)c3ccccc23)cc1.Nc1ccc(OC(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C17H14N2O2.C13H12N2O2/c18-12-7-5-11(6-8-12)17(20)21-16-10-9-15(19)13-3-1-2-4-14(13)16;14-10-3-1-9(2-4-10)13(16)17-12-7-5-11(15)6-8-12/h1-10H,18-19H2;1-8H,14-15H2
InChIKeyYZTLUPIGONHZGT-UHFFFAOYSA-N
XLogP5.29
TPSA156.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 68524918
(4-aminophenyl) 4-[4-(2-chlorophenoxy)carbonylphenyl]benzoate
CID 68529693
4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid
CID 163886316
phenyl 3,4-diaminobenzoate
CID 22184045
[4-(4-aminobenzoyl)oxyphenyl]methyl 4-aminobenzoate
CID 154692007
[4-[1-(4-aminophenyl)ethenoxy]phenyl] 4-aminobenzoate
CID 158295997
[4-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate;4-(4-aminophenoxy)aniline;4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline
CID 167612006
(4-amino-3-chlorophenyl) 4-aminobenzoate
CID 23318660
[3-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate
CID 6612290
(4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 59193574
(4-aminophenyl) 4-(4-hydroxyphenyl)benzoate
CID 54018499
bis(4-aminophenyl) benzene-1,2-dicarboxylate
CID 20517221

Frequently Asked Questions

What is the IUPAC name of (4-aminonaphthalen-1-yl) 4-aminobenzoate;(4-aminophenyl) 4-aminobenzoate?
The IUPAC name of (4-aminonaphthalen-1-yl) 4-aminobenzoate;(4-aminophenyl) 4-aminobenzoate (CID 162060432) is (4-aminonaphthalen-1-yl) 4-aminobenzoate;(4-aminophenyl) 4-aminobenzoate.
What is the SMILES notation for (4-aminonaphthalen-1-yl) 4-aminobenzoate;(4-aminophenyl) 4-aminobenzoate?
The canonical SMILES for (4-aminonaphthalen-1-yl) 4-aminobenzoate;(4-aminophenyl) 4-aminobenzoate is Nc1ccc(C(=O)Oc2ccc(N)c3ccccc23)cc1.Nc1ccc(OC(=O)c2ccc(N)cc2)cc1.
What is the InChIKey of (4-aminonaphthalen-1-yl) 4-aminobenzoate;(4-aminophenyl) 4-aminobenzoate?
The InChIKey is YZTLUPIGONHZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2.C13H12N2O2/c18-12-7-5-11(6-8-12)17(20)21-16-10-9-15(19)13-3-1-2-4-14(13)16;14-10-3-1-9(2-4-10)13(16)17-12-7-5-11(15)6-8-12/h1-10H,18-19H2;1-8H,14-15H2.
What are the key properties of (4-aminonaphthalen-1-yl) 4-aminobenzoate;(4-aminophenyl) 4-aminobenzoate?
(4-aminonaphthalen-1-yl) 4-aminobenzoate;(4-aminophenyl) 4-aminobenzoate has a molecular weight of 506.56 g/mol, XLogP of 5.29, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminonaphthalen-1-yl) 4-aminobenzoate;(4-aminophenyl) 4-aminobenzoate is sourced from PubChem (CID 162060432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).