2,5-dihydroxy-3-naphthalen-1-yl-6-phenylcyclohexa-2,5-diene-1,4-dione

C22H14O4 — CID 10736056

IUPAC2,5-dihydroxy-3-naphthalen-1-yl-6-phenylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(O)=C(c2cccc3ccccc23)C(=O)C(O)=C1c1ccccc1
InChIInChI=1S/C22H14O4/c23-19-17(14-8-2-1-3-9-14)20(24)22(26)18(21(19)25)16-12-6-10-13-7-4-5-11-15(13)16/h1-12,23,26H
InChIKeySETKMPWGTDSJQK-UHFFFAOYSA-N
MW342.35 g/mol
LogP4.23
Rot. Bonds2

About 2,5-dihydroxy-3-naphthalen-1-yl-6-phenylcyclohexa-2,5-diene-1,4-dione

2,5-dihydroxy-3-naphthalen-1-yl-6-phenylcyclohexa-2,5-diene-1,4-dione (PubChem CID 10736056) has the molecular formula C22H14O4 and a molecular weight of 342.35 g/mol. Its IUPAC name is 2,5-dihydroxy-3-naphthalen-1-yl-6-phenylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dihydroxy-3-naphthalen-1-yl-6-phenylcyclohexa-2,5-diene-1,4-dione
PubChem CID10736056
Molecular FormulaC22H14O4
Molecular Weight342.35 g/mol
Exact Mass342.09
IUPAC Name2,5-dihydroxy-3-naphthalen-1-yl-6-phenylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(O)=C(c2cccc3ccccc23)C(=O)C(O)=C1c1ccccc1
InChIInChI=1S/C22H14O4/c23-19-17(14-8-2-1-3-9-14)20(24)22(26)18(21(19)25)16-12-6-10-13-7-4-5-11-15(13)16/h1-12,23,26H
InChIKeySETKMPWGTDSJQK-UHFFFAOYSA-N
XLogP4.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 54.23
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'}

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Related Compounds

2,5-Dihydroxy-3,6-diphenyl-2,5-cyclohexadiene-1,4-dione
CID 11056
Anigorufone
CID 636472
2-methoxy-9-phenyl-1H-phenalen-1-one
CID 10085389
gamma-Oxo-1-pyrenebutyric acid
CID 82011
2-Hydroxy-1H-phenalen-1-one
CID 12644642
2,4-Dioxo-4-phenanthren-9-yl-butyric acid
CID 16216597
2,4-Dioxo-4-pyren-1-yl-butyric acid
CID 16728052
2,5-Dihydroxy-3-[2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione
CID 11523380
2,5-Dihydroxy-3-[2-[3-(2-phenylethyl)phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione
CID 23646343
Elisabatin B
CID 10637400
1-Pyreneacetic acid
CID 186770
2-methyl-1-oxo-1H-phenalene-3-acetic acid
CID 164086

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-3-naphthalen-1-yl-6-phenylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dihydroxy-3-naphthalen-1-yl-6-phenylcyclohexa-2,5-diene-1,4-dione (CID 10736056) is 2,5-dihydroxy-3-naphthalen-1-yl-6-phenylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dihydroxy-3-naphthalen-1-yl-6-phenylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dihydroxy-3-naphthalen-1-yl-6-phenylcyclohexa-2,5-diene-1,4-dione is O=C1C(O)=C(c2cccc3ccccc23)C(=O)C(O)=C1c1ccccc1.
What is the InChIKey of 2,5-dihydroxy-3-naphthalen-1-yl-6-phenylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is SETKMPWGTDSJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O4/c23-19-17(14-8-2-1-3-9-14)20(24)22(26)18(21(19)25)16-12-6-10-13-7-4-5-11-15(13)16/h1-12,23,26H.
What are the key properties of 2,5-dihydroxy-3-naphthalen-1-yl-6-phenylcyclohexa-2,5-diene-1,4-dione?
2,5-dihydroxy-3-naphthalen-1-yl-6-phenylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 342.35 g/mol, XLogP of 4.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-3-naphthalen-1-yl-6-phenylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10736056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).