[9-(9H-xanthen-9-yl)-9H-xanthen-1-yl] acetate

C28H20O4 — CID 23016604

IUPAC[9-(9H-xanthen-9-yl)-9H-xanthen-1-yl] acetate
SMILESCC(=O)Oc1cccc2c1C(C1c3ccccc3Oc3ccccc31)c1ccccc1O2
InChIInChI=1S/C28H20O4/c1-17(29)30-24-15-8-16-25-28(24)27(20-11-4-7-14-23(20)32-25)26-18-9-2-5-12-21(18)31-22-13-6-3-10-19(22)26/h2-16,26-27H,1H3
InChIKeyZVVNVPYVLPXOQM-UHFFFAOYSA-N
MW420.46 g/mol
LogP6.79
Rot. Bonds2

About [9-(9H-xanthen-9-yl)-9H-xanthen-1-yl] acetate

[9-(9H-xanthen-9-yl)-9H-xanthen-1-yl] acetate (PubChem CID 23016604) has the molecular formula C28H20O4 and a molecular weight of 420.46 g/mol. Its IUPAC name is [9-(9H-xanthen-9-yl)-9H-xanthen-1-yl] acetate.

Molecular Properties

Compound Name[9-(9H-xanthen-9-yl)-9H-xanthen-1-yl] acetate
PubChem CID23016604
Molecular FormulaC28H20O4
Molecular Weight420.46 g/mol
Exact Mass420.14
IUPAC Name[9-(9H-xanthen-9-yl)-9H-xanthen-1-yl] acetate
SMILESCC(=O)Oc1cccc2c1C(C1c3ccccc3Oc3ccccc31)c1ccccc1O2
InChIInChI=1S/C28H20O4/c1-17(29)30-24-15-8-16-25-28(24)27(20-11-4-7-14-23(20)32-25)26-18-9-2-5-12-21(18)31-22-13-6-3-10-19(22)26/h2-16,26-27H,1H3
InChIKeyZVVNVPYVLPXOQM-UHFFFAOYSA-N
XLogP6.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [9-(9H-xanthen-9-yl)-9H-xanthen-1-yl] acetate?
The IUPAC name of [9-(9H-xanthen-9-yl)-9H-xanthen-1-yl] acetate (CID 23016604) is [9-(9H-xanthen-9-yl)-9H-xanthen-1-yl] acetate.
What is the SMILES notation for [9-(9H-xanthen-9-yl)-9H-xanthen-1-yl] acetate?
The canonical SMILES for [9-(9H-xanthen-9-yl)-9H-xanthen-1-yl] acetate is CC(=O)Oc1cccc2c1C(C1c3ccccc3Oc3ccccc31)c1ccccc1O2.
What is the InChIKey of [9-(9H-xanthen-9-yl)-9H-xanthen-1-yl] acetate?
The InChIKey is ZVVNVPYVLPXOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O4/c1-17(29)30-24-15-8-16-25-28(24)27(20-11-4-7-14-23(20)32-25)26-18-9-2-5-12-21(18)31-22-13-6-3-10-19(22)26/h2-16,26-27H,1H3.
What are the key properties of [9-(9H-xanthen-9-yl)-9H-xanthen-1-yl] acetate?
[9-(9H-xanthen-9-yl)-9H-xanthen-1-yl] acetate has a molecular weight of 420.46 g/mol, XLogP of 6.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(9H-xanthen-9-yl)-9H-xanthen-1-yl] acetate is sourced from PubChem (CID 23016604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).