(4-cyanophenyl)methyl 9H-xanthene-9-carboxylate

C22H15NO3 — CID 3959169

IUPAC(4-cyanophenyl)methyl 9H-xanthene-9-carboxylate
SMILESN#Cc1ccc(COC(=O)C2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C22H15NO3/c23-13-15-9-11-16(12-10-15)14-25-22(24)21-17-5-1-3-7-19(17)26-20-8-4-2-6-18(20)21/h1-12,21H,14H2
InChIKeyXGUVUVAEUUBZCR-UHFFFAOYSA-N
MW341.37 g/mol
LogP4.54
Rot. Bonds3

About (4-cyanophenyl)methyl 9H-xanthene-9-carboxylate

(4-cyanophenyl)methyl 9H-xanthene-9-carboxylate (PubChem CID 3959169) has the molecular formula C22H15NO3 and a molecular weight of 341.37 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 9H-xanthene-9-carboxylate
PubChem CID3959169
Molecular FormulaC22H15NO3
Molecular Weight341.37 g/mol
Exact Mass341.11
IUPAC Name(4-cyanophenyl)methyl 9H-xanthene-9-carboxylate
SMILESN#Cc1ccc(COC(=O)C2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C22H15NO3/c23-13-15-9-11-16(12-10-15)14-25-22(24)21-17-5-1-3-7-19(17)26-20-8-4-2-6-18(20)21/h1-12,21H,14H2
InChIKeyXGUVUVAEUUBZCR-UHFFFAOYSA-N
XLogP4.54
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 9H-xanthene-9-carboxylate?
The IUPAC name of (4-cyanophenyl)methyl 9H-xanthene-9-carboxylate (CID 3959169) is (4-cyanophenyl)methyl 9H-xanthene-9-carboxylate.
What is the SMILES notation for (4-cyanophenyl)methyl 9H-xanthene-9-carboxylate?
The canonical SMILES for (4-cyanophenyl)methyl 9H-xanthene-9-carboxylate is N#Cc1ccc(COC(=O)C2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 9H-xanthene-9-carboxylate?
The InChIKey is XGUVUVAEUUBZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO3/c23-13-15-9-11-16(12-10-15)14-25-22(24)21-17-5-1-3-7-19(17)26-20-8-4-2-6-18(20)21/h1-12,21H,14H2.
What are the key properties of (4-cyanophenyl)methyl 9H-xanthene-9-carboxylate?
(4-cyanophenyl)methyl 9H-xanthene-9-carboxylate has a molecular weight of 341.37 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 9H-xanthene-9-carboxylate is sourced from PubChem (CID 3959169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).