4-[4-(4-hydroxyanilino)phenyl]iminocyclohexa-2,5-dien-1-one

C18H14N2O2 — CID 70634584

IUPAC4-[4-(4-hydroxyanilino)phenyl]iminocyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=Nc2ccc(Nc3ccc(O)cc3)cc2)C=C1
InChIInChI=1S/C18H14N2O2/c21-17-9-5-15(6-10-17)19-13-1-2-14(4-3-13)20-16-7-11-18(22)12-8-16/h1-12,19,21H
InChIKeyUBRODDUTMNXAAP-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.90
Rot. Bonds3

About 4-[4-(4-hydroxyanilino)phenyl]iminocyclohexa-2,5-dien-1-one

4-[4-(4-hydroxyanilino)phenyl]iminocyclohexa-2,5-dien-1-one (PubChem CID 70634584) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-[4-(4-hydroxyanilino)phenyl]iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[4-(4-hydroxyanilino)phenyl]iminocyclohexa-2,5-dien-1-one
PubChem CID70634584
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name4-[4-(4-hydroxyanilino)phenyl]iminocyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=Nc2ccc(Nc3ccc(O)cc3)cc2)C=C1
InChIInChI=1S/C18H14N2O2/c21-17-9-5-15(6-10-17)19-13-1-2-14(4-3-13)20-16-7-11-18(22)12-8-16/h1-12,19,21H
InChIKeyUBRODDUTMNXAAP-UHFFFAOYSA-N
XLogP3.90
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hydroxyanilino)phenyl]iminocyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[4-(4-hydroxyanilino)phenyl]iminocyclohexa-2,5-dien-1-one (CID 70634584) is 4-[4-(4-hydroxyanilino)phenyl]iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[4-(4-hydroxyanilino)phenyl]iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[4-(4-hydroxyanilino)phenyl]iminocyclohexa-2,5-dien-1-one is O=C1C=CC(=Nc2ccc(Nc3ccc(O)cc3)cc2)C=C1.
What is the InChIKey of 4-[4-(4-hydroxyanilino)phenyl]iminocyclohexa-2,5-dien-1-one?
The InChIKey is UBRODDUTMNXAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2/c21-17-9-5-15(6-10-17)19-13-1-2-14(4-3-13)20-16-7-11-18(22)12-8-16/h1-12,19,21H.
What are the key properties of 4-[4-(4-hydroxyanilino)phenyl]iminocyclohexa-2,5-dien-1-one?
4-[4-(4-hydroxyanilino)phenyl]iminocyclohexa-2,5-dien-1-one has a molecular weight of 290.32 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hydroxyanilino)phenyl]iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 70634584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).