4-aminophenol;(4-aminophenyl) octanoate;4-iminocyclohexa-2,5-dien-1-one

C26H33N3O4 — CID 160992934

IUPAC4-aminophenol;(4-aminophenyl) octanoate;4-iminocyclohexa-2,5-dien-1-one
SMILESCCCCCCCC(=O)Oc1ccc(N)cc1.Nc1ccc(O)cc1.[H]N=C1C=CC(=O)C=C1
InChIInChI=1S/C14H21NO2.C6H7NO.C6H5NO/c1-2-3-4-5-6-7-14(16)17-13-10-8-12(15)9-11-13;2*7-5-1-3-6(8)4-2-5/h8-11H,2-7,15H2,1H3;1-4,8H,7H2;1-4,7H
InChIKeyTUWMOLUFYGZPFT-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.21
Rot. Bonds7

About 4-aminophenol;(4-aminophenyl) octanoate;4-iminocyclohexa-2,5-dien-1-one

4-aminophenol;(4-aminophenyl) octanoate;4-iminocyclohexa-2,5-dien-1-one (PubChem CID 160992934) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is 4-aminophenol;(4-aminophenyl) octanoate;4-iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-aminophenol;(4-aminophenyl) octanoate;4-iminocyclohexa-2,5-dien-1-one
PubChem CID160992934
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name4-aminophenol;(4-aminophenyl) octanoate;4-iminocyclohexa-2,5-dien-1-one
SMILESCCCCCCCC(=O)Oc1ccc(N)cc1.Nc1ccc(O)cc1.[H]N=C1C=CC(=O)C=C1
InChIInChI=1S/C14H21NO2.C6H7NO.C6H5NO/c1-2-3-4-5-6-7-14(16)17-13-10-8-12(15)9-11-13;2*7-5-1-3-6(8)4-2-5/h8-11H,2-7,15H2,1H3;1-4,8H,7H2;1-4,7H
InChIKeyTUWMOLUFYGZPFT-UHFFFAOYSA-N
XLogP5.21
TPSA139.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

(4-aminophenyl) hexadecanoate
CID 12781238
[4-(4-hydroxyphenyl)sulfonylphenyl] decanoate
CID 23320388
(4-formylphenyl) octanoate;4-hydroxybenzaldehyde
CID 161257704
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] tetradecanoate
CID 71326283
bis(4-hydroxyphenyl) hexanedioate
CID 66769037
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
4-aminophenol;dodecanoic acid
CID 157063847
(4-aminophenyl) 6-(4-aminophenoxy)hexanoate
CID 86294322
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl triacontanoate
CID 54018873

Frequently Asked Questions

What is the IUPAC name of 4-aminophenol;(4-aminophenyl) octanoate;4-iminocyclohexa-2,5-dien-1-one?
The IUPAC name of 4-aminophenol;(4-aminophenyl) octanoate;4-iminocyclohexa-2,5-dien-1-one (CID 160992934) is 4-aminophenol;(4-aminophenyl) octanoate;4-iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-aminophenol;(4-aminophenyl) octanoate;4-iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-aminophenol;(4-aminophenyl) octanoate;4-iminocyclohexa-2,5-dien-1-one is CCCCCCCC(=O)Oc1ccc(N)cc1.Nc1ccc(O)cc1.[H]N=C1C=CC(=O)C=C1.
What is the InChIKey of 4-aminophenol;(4-aminophenyl) octanoate;4-iminocyclohexa-2,5-dien-1-one?
The InChIKey is TUWMOLUFYGZPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2.C6H7NO.C6H5NO/c1-2-3-4-5-6-7-14(16)17-13-10-8-12(15)9-11-13;2*7-5-1-3-6(8)4-2-5/h8-11H,2-7,15H2,1H3;1-4,8H,7H2;1-4,7H.
What are the key properties of 4-aminophenol;(4-aminophenyl) octanoate;4-iminocyclohexa-2,5-dien-1-one?
4-aminophenol;(4-aminophenyl) octanoate;4-iminocyclohexa-2,5-dien-1-one has a molecular weight of 451.57 g/mol, XLogP of 5.21, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminophenol;(4-aminophenyl) octanoate;4-iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 160992934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).