carbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one

C21H14O5 — CID 160590313

IUPACcarbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one
SMILESCc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)cc1.O=C=O
InChIInChI=1S/C20H14O3.CO2/c1-12-2-4-13(5-3-12)20-16-8-6-14(21)10-18(16)23-19-11-15(22)7-9-17(19)20;2-1-3/h2-11,21H,1H3;
InChIKeyRCXRYYBAZZDUQS-UHFFFAOYSA-N
MW346.34 g/mol
LogP4.00
Rot. Bonds1

About carbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one

carbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one (PubChem CID 160590313) has the molecular formula C21H14O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is carbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one.

Molecular Properties

Compound Namecarbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one
PubChem CID160590313
Molecular FormulaC21H14O5
Molecular Weight346.34 g/mol
Exact Mass346.08
IUPAC Namecarbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one
SMILESCc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)cc1.O=C=O
InChIInChI=1S/C20H14O3.CO2/c1-12-2-4-13(5-3-12)20-16-8-6-14(21)10-18(16)23-19-11-15(22)7-9-17(19)20;2-1-3/h2-11,21H,1H3;
InChIKeyRCXRYYBAZZDUQS-UHFFFAOYSA-N
XLogP4.00
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-9-phenylxanthen-3-one
CID 2818392
9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane
CID 144831515
9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one
CID 142916259
ethane;1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-(methylamino)thiourea
CID 143607705
9-(5-tert-butyl-2-methylphenyl)-6-hydroxyxanthen-3-one
CID 58600096
ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one
CID 145310419
9-tert-butyl-6-hydroxyxanthen-3-one
CID 59334151
6-hydroxy-9-(3-nitrophenyl)xanthen-3-one
CID 11313593
7-hydroxy-2-(4-methylphenyl)chromen-4-one
CID 10848398
ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-6-methylbenzoic acid
CID 167443987
9-(2,5-dimethylphenyl)-6-methylxanthen-3-one
CID 159816999
CID 177485324
CID 177485324

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one?
The IUPAC name of carbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one (CID 160590313) is carbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one.
What is the SMILES notation for carbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one?
The canonical SMILES for carbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one is Cc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)cc1.O=C=O.
What is the InChIKey of carbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one?
The InChIKey is RCXRYYBAZZDUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O3.CO2/c1-12-2-4-13(5-3-12)20-16-8-6-14(21)10-18(16)23-19-11-15(22)7-9-17(19)20;2-1-3/h2-11,21H,1H3;.
What are the key properties of carbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one?
carbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one has a molecular weight of 346.34 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one is sourced from PubChem (CID 160590313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).