(4-cyclohexa-1,5-dien-1-ylphenyl)-phenylmethanone;ethane;2-methoxyanthracene-9,10-dione

C36H32O4 — CID 143903555

IUPAC(4-cyclohexa-1,5-dien-1-ylphenyl)-phenylmethanone;ethane;2-methoxyanthracene-9,10-dione
SMILESCC.COc1ccc2c(c1)C(=O)c1ccccc1C2=O.O=C(c1ccccc1)c1ccc(C2=CCCC=C2)cc1
InChIInChI=1S/C19H16O.C15H10O3.C2H6/c20-19(17-9-5-2-6-10-17)18-13-11-16(12-14-18)15-7-3-1-4-8-15;1-18-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16;1-2/h2-3,5-14H,1,4H2;2-8H,1H3;1-2H3
InChIKeyKWGOUWDSYWASJF-UHFFFAOYSA-N
MW528.65 g/mol
LogP8.15
Rot. Bonds4

About (4-cyclohexa-1,5-dien-1-ylphenyl)-phenylmethanone;ethane;2-methoxyanthracene-9,10-dione

(4-cyclohexa-1,5-dien-1-ylphenyl)-phenylmethanone;ethane;2-methoxyanthracene-9,10-dione (PubChem CID 143903555) has the molecular formula C36H32O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is (4-cyclohexa-1,5-dien-1-ylphenyl)-phenylmethanone;ethane;2-methoxyanthracene-9,10-dione.

Molecular Properties

Compound Name(4-cyclohexa-1,5-dien-1-ylphenyl)-phenylmethanone;ethane;2-methoxyanthracene-9,10-dione
PubChem CID143903555
Molecular FormulaC36H32O4
Molecular Weight528.65 g/mol
Exact Mass528.23
IUPAC Name(4-cyclohexa-1,5-dien-1-ylphenyl)-phenylmethanone;ethane;2-methoxyanthracene-9,10-dione
SMILESCC.COc1ccc2c(c1)C(=O)c1ccccc1C2=O.O=C(c1ccccc1)c1ccc(C2=CCCC=C2)cc1
InChIInChI=1S/C19H16O.C15H10O3.C2H6/c20-19(17-9-5-2-6-10-17)18-13-11-16(12-14-18)15-7-3-1-4-8-15;1-18-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16;1-2/h2-3,5-14H,1,4H2;2-8H,1H3;1-2H3
InChIKeyKWGOUWDSYWASJF-UHFFFAOYSA-N
XLogP8.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-cyclohexa-1,5-dien-1-ylphenyl)-phenylmethanone;ethane;2-methoxyanthracene-9,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexa-1,5-dien-1-ylphenyl)-phenylmethanone;ethane;2-methoxyanthracene-9,10-dione?
The IUPAC name of (4-cyclohexa-1,5-dien-1-ylphenyl)-phenylmethanone;ethane;2-methoxyanthracene-9,10-dione (CID 143903555) is (4-cyclohexa-1,5-dien-1-ylphenyl)-phenylmethanone;ethane;2-methoxyanthracene-9,10-dione.
What is the SMILES notation for (4-cyclohexa-1,5-dien-1-ylphenyl)-phenylmethanone;ethane;2-methoxyanthracene-9,10-dione?
The canonical SMILES for (4-cyclohexa-1,5-dien-1-ylphenyl)-phenylmethanone;ethane;2-methoxyanthracene-9,10-dione is CC.COc1ccc2c(c1)C(=O)c1ccccc1C2=O.O=C(c1ccccc1)c1ccc(C2=CCCC=C2)cc1.
What is the InChIKey of (4-cyclohexa-1,5-dien-1-ylphenyl)-phenylmethanone;ethane;2-methoxyanthracene-9,10-dione?
The InChIKey is KWGOUWDSYWASJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O.C15H10O3.C2H6/c20-19(17-9-5-2-6-10-17)18-13-11-16(12-14-18)15-7-3-1-4-8-15;1-18-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16;1-2/h2-3,5-14H,1,4H2;2-8H,1H3;1-2H3.
What are the key properties of (4-cyclohexa-1,5-dien-1-ylphenyl)-phenylmethanone;ethane;2-methoxyanthracene-9,10-dione?
(4-cyclohexa-1,5-dien-1-ylphenyl)-phenylmethanone;ethane;2-methoxyanthracene-9,10-dione has a molecular weight of 528.65 g/mol, XLogP of 8.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexa-1,5-dien-1-ylphenyl)-phenylmethanone;ethane;2-methoxyanthracene-9,10-dione is sourced from PubChem (CID 143903555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).