[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] dihydrogen phosphate

C21H17O7P — CID 11947948

IUPAC[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] dihydrogen phosphate
SMILESCOc1ccc(-c2c3ccc(=O)cc-3oc3cc(OP(=O)(O)O)ccc23)c(C)c1
InChIInChI=1S/C21H17O7P/c1-12-9-14(26-2)4-7-16(12)21-17-6-3-13(22)10-19(17)27-20-11-15(5-8-18(20)21)28-29(23,24)25/h3-11H,1-2H3,(H2,23,24,25)
InChIKeyOLWRHXNPCCRHCB-UHFFFAOYSA-N
MW412.33 g/mol
LogP4.35
Rot. Bonds4

About [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] dihydrogen phosphate

[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] dihydrogen phosphate (PubChem CID 11947948) has the molecular formula C21H17O7P and a molecular weight of 412.33 g/mol. Its IUPAC name is [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] dihydrogen phosphate
PubChem CID11947948
Molecular FormulaC21H17O7P
Molecular Weight412.33 g/mol
Exact Mass412.07
IUPAC Name[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] dihydrogen phosphate
SMILESCOc1ccc(-c2c3ccc(=O)cc-3oc3cc(OP(=O)(O)O)ccc23)c(C)c1
InChIInChI=1S/C21H17O7P/c1-12-9-14(26-2)4-7-16(12)21-17-6-3-13(22)10-19(17)27-20-11-15(5-8-18(20)21)28-29(23,24)25/h3-11H,1-2H3,(H2,23,24,25)
InChIKeyOLWRHXNPCCRHCB-UHFFFAOYSA-N
XLogP4.35
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] dihydrogen phosphate?
The IUPAC name of [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] dihydrogen phosphate (CID 11947948) is [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] dihydrogen phosphate.
What is the SMILES notation for [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] dihydrogen phosphate?
The canonical SMILES for [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] dihydrogen phosphate is COc1ccc(-c2c3ccc(=O)cc-3oc3cc(OP(=O)(O)O)ccc23)c(C)c1.
What is the InChIKey of [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] dihydrogen phosphate?
The InChIKey is OLWRHXNPCCRHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17O7P/c1-12-9-14(26-2)4-7-16(12)21-17-6-3-13(22)10-19(17)27-20-11-15(5-8-18(20)21)28-29(23,24)25/h3-11H,1-2H3,(H2,23,24,25).
What are the key properties of [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] dihydrogen phosphate?
[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] dihydrogen phosphate has a molecular weight of 412.33 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] dihydrogen phosphate is sourced from PubChem (CID 11947948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).