2-amino-5-methoxynaphthalene-1,4-dione;2-tert-butyl-6-hydroxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazol-5-ol

C58H54N4O14 — CID 159687295

IUPAC2-amino-5-methoxynaphthalene-1,4-dione;2-tert-butyl-6-hydroxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazol-5-ol
SMILESCC(C)(C)c1nc2c(o1)-c1cccc(O)c1C(=O)C2=O.COc1cccc2c1C(=O)C(=O)c1nc(C(C)(C)C)oc1-2.COc1cccc2c1C(=O)C=C(N)C2=O.COc1cccc2c1c(O)cc1nc(C(C)(C)C)oc12
InChIInChI=1S/C16H15NO4.C16H17NO3.C15H13NO4.C11H9NO3/c1-16(2,3)15-17-11-13(19)12(18)10-8(14(11)21-15)6-5-7-9(10)20-4;1-16(2,3)15-17-10-8-11(18)13-9(14(10)20-15)6-5-7-12(13)19-4;1-15(2,3)14-16-10-12(19)11(18)9-7(13(10)20-14)5-4-6-8(9)17;1-15-9-4-2-3-6-10(9)8(13)5-7(12)11(6)14/h5-7H,1-4H3;5-8,18H,1-4H3;4-6,17H,1-3H3;2-5H,12H2,1H3
InChIKeyMVYPDSREKXXQIR-UHFFFAOYSA-N
MW1031.08 g/mol
LogP10.66
Rot. Bonds3

About 2-amino-5-methoxynaphthalene-1,4-dione;2-tert-butyl-6-hydroxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazol-5-ol

2-amino-5-methoxynaphthalene-1,4-dione;2-tert-butyl-6-hydroxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazol-5-ol (PubChem CID 159687295) has the molecular formula C58H54N4O14 and a molecular weight of 1031.08 g/mol. Its IUPAC name is 2-amino-5-methoxynaphthalene-1,4-dione;2-tert-butyl-6-hydroxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazol-5-ol.

Molecular Properties

Compound Name2-amino-5-methoxynaphthalene-1,4-dione;2-tert-butyl-6-hydroxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazol-5-ol
PubChem CID159687295
Molecular FormulaC58H54N4O14
Molecular Weight1031.08 g/mol
Exact Mass1030.36
IUPAC Name2-amino-5-methoxynaphthalene-1,4-dione;2-tert-butyl-6-hydroxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazol-5-ol
SMILESCC(C)(C)c1nc2c(o1)-c1cccc(O)c1C(=O)C2=O.COc1cccc2c1C(=O)C(=O)c1nc(C(C)(C)C)oc1-2.COc1cccc2c1C(=O)C=C(N)C2=O.COc1cccc2c1c(O)cc1nc(C(C)(C)C)oc12
InChIInChI=1S/C16H15NO4.C16H17NO3.C15H13NO4.C11H9NO3/c1-16(2,3)15-17-11-13(19)12(18)10-8(14(11)21-15)6-5-7-9(10)20-4;1-16(2,3)15-17-10-8-11(18)13-9(14(10)20-15)6-5-7-12(13)19-4;1-15(2,3)14-16-10-12(19)11(18)9-7(13(10)20-14)5-4-6-8(9)17;1-15-9-4-2-3-6-10(9)8(13)5-7(12)11(6)14/h5-7H,1-4H3;5-8,18H,1-4H3;4-6,17H,1-3H3;2-5H,12H2,1H3
InChIKeyMVYPDSREKXXQIR-UHFFFAOYSA-N
XLogP10.66
TPSA274.68 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds3
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.08
LogP ≤ 510.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-amino-5-methoxynaphthalene-1,4-dione;2-tert-butyl-6-hydroxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazol-5-ol with MolForge

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Related Compounds

2-tert-butyl-9-hydroxybenzo[g][1,3]benzoxazole-4,5-dione
CID 118211434
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6-methoxy-2-propan-2-ylbenzo[g][1,3]benzoxazol-5-ol
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CID 72944463
1-hydroxy-3,4,8-trimethoxyxanthen-9-one
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1,5-dimethoxyfluoren-9-one
CID 19594782
2-(2,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-8-methoxychromen-4-one
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CID 162641575
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CID 154707306

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methoxynaphthalene-1,4-dione;2-tert-butyl-6-hydroxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazol-5-ol?
The IUPAC name of 2-amino-5-methoxynaphthalene-1,4-dione;2-tert-butyl-6-hydroxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazol-5-ol (CID 159687295) is 2-amino-5-methoxynaphthalene-1,4-dione;2-tert-butyl-6-hydroxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazol-5-ol.
What is the SMILES notation for 2-amino-5-methoxynaphthalene-1,4-dione;2-tert-butyl-6-hydroxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazol-5-ol?
The canonical SMILES for 2-amino-5-methoxynaphthalene-1,4-dione;2-tert-butyl-6-hydroxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazol-5-ol is CC(C)(C)c1nc2c(o1)-c1cccc(O)c1C(=O)C2=O.COc1cccc2c1C(=O)C(=O)c1nc(C(C)(C)C)oc1-2.COc1cccc2c1C(=O)C=C(N)C2=O.COc1cccc2c1c(O)cc1nc(C(C)(C)C)oc12.
What is the InChIKey of 2-amino-5-methoxynaphthalene-1,4-dione;2-tert-butyl-6-hydroxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazol-5-ol?
The InChIKey is MVYPDSREKXXQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4.C16H17NO3.C15H13NO4.C11H9NO3/c1-16(2,3)15-17-11-13(19)12(18)10-8(14(11)21-15)6-5-7-9(10)20-4;1-16(2,3)15-17-10-8-11(18)13-9(14(10)20-15)6-5-7-12(13)19-4;1-15(2,3)14-16-10-12(19)11(18)9-7(13(10)20-14)5-4-6-8(9)17;1-15-9-4-2-3-6-10(9)8(13)5-7(12)11(6)14/h5-7H,1-4H3;5-8,18H,1-4H3;4-6,17H,1-3H3;2-5H,12H2,1H3.
What are the key properties of 2-amino-5-methoxynaphthalene-1,4-dione;2-tert-butyl-6-hydroxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazol-5-ol?
2-amino-5-methoxynaphthalene-1,4-dione;2-tert-butyl-6-hydroxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazol-5-ol has a molecular weight of 1031.08 g/mol, XLogP of 10.66, 3 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methoxynaphthalene-1,4-dione;2-tert-butyl-6-hydroxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazol-5-ol is sourced from PubChem (CID 159687295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).