methyl 2-(9H-xanthen-9-yl)benzoate

C21H16O3 — CID 19816670

IUPACmethyl 2-(9H-xanthen-9-yl)benzoate
SMILESCOC(=O)c1ccccc1C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H16O3/c1-23-21(22)15-9-3-2-8-14(15)20-16-10-4-6-12-18(16)24-19-13-7-5-11-17(19)20/h2-13,20H,1H3
InChIKeyAZSJPXOHSZNTOU-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.76
Rot. Bonds2

About methyl 2-(9H-xanthen-9-yl)benzoate

methyl 2-(9H-xanthen-9-yl)benzoate (PubChem CID 19816670) has the molecular formula C21H16O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl 2-(9H-xanthen-9-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(9H-xanthen-9-yl)benzoate
PubChem CID19816670
Molecular FormulaC21H16O3
Molecular Weight316.36 g/mol
Exact Mass316.11
IUPAC Namemethyl 2-(9H-xanthen-9-yl)benzoate
SMILESCOC(=O)c1ccccc1C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H16O3/c1-23-21(22)15-9-3-2-8-14(15)20-16-10-4-6-12-18(16)24-19-13-7-5-11-17(19)20/h2-13,20H,1H3
InChIKeyAZSJPXOHSZNTOU-UHFFFAOYSA-N
XLogP4.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(9H-xanthen-9-yl)benzoate?
The IUPAC name of methyl 2-(9H-xanthen-9-yl)benzoate (CID 19816670) is methyl 2-(9H-xanthen-9-yl)benzoate.
What is the SMILES notation for methyl 2-(9H-xanthen-9-yl)benzoate?
The canonical SMILES for methyl 2-(9H-xanthen-9-yl)benzoate is COC(=O)c1ccccc1C1c2ccccc2Oc2ccccc21.
What is the InChIKey of methyl 2-(9H-xanthen-9-yl)benzoate?
The InChIKey is AZSJPXOHSZNTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O3/c1-23-21(22)15-9-3-2-8-14(15)20-16-10-4-6-12-18(16)24-19-13-7-5-11-17(19)20/h2-13,20H,1H3.
What are the key properties of methyl 2-(9H-xanthen-9-yl)benzoate?
methyl 2-(9H-xanthen-9-yl)benzoate has a molecular weight of 316.36 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(9H-xanthen-9-yl)benzoate is sourced from PubChem (CID 19816670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).