ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one

C25H28O4 — CID 145310419

IUPACethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one
SMILESCC.CC.COc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C)c1
InChIInChI=1S/C21H16O4.2C2H6/c1-12-9-15(24-2)5-8-16(12)21-17-6-3-13(22)10-19(17)25-20-11-14(23)4-7-18(20)21;2*1-2/h3-11,22H,1-2H3;2*1-2H3
InChIKeyJPCSVABJAMKXKU-UHFFFAOYSA-N
MW392.50 g/mol
LogP6.64
Rot. Bonds2

About ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one

ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one (PubChem CID 145310419) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one.

Molecular Properties

Compound Nameethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one
PubChem CID145310419
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Nameethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one
SMILESCC.CC.COc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C)c1
InChIInChI=1S/C21H16O4.2C2H6/c1-12-9-15(24-2)5-8-16(12)21-17-6-3-13(22)10-19(17)25-20-11-14(23)4-7-18(20)21;2*1-2/h3-11,22H,1-2H3;2*1-2H3
InChIKeyJPCSVABJAMKXKU-UHFFFAOYSA-N
XLogP6.64
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-(4-methoxy-2-methylphenyl)-6-methylxanthen-3-one
CID 126579741
9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane
CID 144831515
6-amino-9-(4-methoxy-2-methylphenyl)xanthen-3-one
CID 163631520
diethyl [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] phosphate;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one;iodo(trimethyl)silane;[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] dihydrogen phosphate
CID 161214543
9-(5-tert-butyl-2-methylphenyl)-6-hydroxyxanthen-3-one
CID 58600096
ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-6-methylbenzoic acid
CID 167443987
carbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one
CID 160590313
9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one
CID 142916259
6-hydroxy-9-phenylxanthen-3-one
CID 2818392
9-[5-(2,2-dimethylpropanoyl)-2-methylphenyl]-6-hydroxyxanthen-3-one
CID 165002181
9-[2-[hydroxy(methoxy)methyl]phenyl]-6-methoxyxanthen-3-one
CID 142046036
4-[3-(methoxymethoxy)-6-oxoxanthen-9-yl]-3-methylbenzoic acid
CID 102222982

Frequently Asked Questions

What is the IUPAC name of ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one?
The IUPAC name of ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one (CID 145310419) is ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one.
What is the SMILES notation for ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one?
The canonical SMILES for ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one is CC.CC.COc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C)c1.
What is the InChIKey of ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one?
The InChIKey is JPCSVABJAMKXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O4.2C2H6/c1-12-9-15(24-2)5-8-16(12)21-17-6-3-13(22)10-19(17)25-20-11-14(23)4-7-18(20)21;2*1-2/h3-11,22H,1-2H3;2*1-2H3.
What are the key properties of ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one?
ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one has a molecular weight of 392.50 g/mol, XLogP of 6.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one is sourced from PubChem (CID 145310419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).