3-(4-cyanophenyl)-3-oxo-2-(9H-xanthen-9-yl)propanoate

C23H14NO4- — CID 86754038

IUPAC3-(4-cyanophenyl)-3-oxo-2-(9H-xanthen-9-yl)propanoate
SMILESN#Cc1ccc(C(=O)C(C(=O)[O-])C2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C23H15NO4/c24-13-14-9-11-15(12-10-14)22(25)21(23(26)27)20-16-5-1-3-7-18(16)28-19-8-4-2-6-17(19)20/h1-12,20-21H,(H,26,27)/p-1
InChIKeyYFOAAZHYDGFSPZ-UHFFFAOYSA-M
MW368.37 g/mol
LogP3.04
Rot. Bonds4

About 3-(4-cyanophenyl)-3-oxo-2-(9H-xanthen-9-yl)propanoate

3-(4-cyanophenyl)-3-oxo-2-(9H-xanthen-9-yl)propanoate (PubChem CID 86754038) has the molecular formula C23H14NO4- and a molecular weight of 368.37 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-3-oxo-2-(9H-xanthen-9-yl)propanoate.

Molecular Properties

Compound Name3-(4-cyanophenyl)-3-oxo-2-(9H-xanthen-9-yl)propanoate
PubChem CID86754038
Molecular FormulaC23H14NO4-
Molecular Weight368.37 g/mol
Exact Mass368.09
IUPAC Name3-(4-cyanophenyl)-3-oxo-2-(9H-xanthen-9-yl)propanoate
SMILESN#Cc1ccc(C(=O)C(C(=O)[O-])C2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C23H15NO4/c24-13-14-9-11-15(12-10-14)22(25)21(23(26)27)20-16-5-1-3-7-18(16)28-19-8-4-2-6-17(19)20/h1-12,20-21H,(H,26,27)/p-1
InChIKeyYFOAAZHYDGFSPZ-UHFFFAOYSA-M
XLogP3.04
TPSA90.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(4-fluorophenyl)-2-(9H-xanthen-9-yl)butane-1,3-dione
CID 1167366
(2S)-2-[(9S)-2-methyl-9H-xanthen-9-yl]-1-phenylbutane-1,3-dione
CID 1342733
(4-cyanophenyl)methyl 9H-xanthene-9-carboxylate
CID 3959169
4-(4-phenoxazin-10-ylbenzoyl)benzonitrile
CID 140898234
2,3-bis(4-cyanobenzoyl)butanedioic acid
CID 101374827
9-hydroxy-9H-xanthene-1-carbonitrile
CID 155464984
4-(2-bromopropanoyl)benzonitrile
CID 22563379
4-[(2-oxo-3H-1-benzofuran-3-yl)methyl]benzonitrile
CID 10586691
ethyl 3-oxo-2-(9H-xanthen-9-yl)butanoate
CID 12676138
4-[2-(dimethylamino)propanoyl]benzonitrile;hydrochloride
CID 173373217
9H-xanthen-9-yl 4-(dimethylsulfamoyl)benzoate
CID 8871490
4-(2-cyano-3-phenylpropanoyl)benzonitrile
CID 59504813

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-3-oxo-2-(9H-xanthen-9-yl)propanoate?
The IUPAC name of 3-(4-cyanophenyl)-3-oxo-2-(9H-xanthen-9-yl)propanoate (CID 86754038) is 3-(4-cyanophenyl)-3-oxo-2-(9H-xanthen-9-yl)propanoate.
What is the SMILES notation for 3-(4-cyanophenyl)-3-oxo-2-(9H-xanthen-9-yl)propanoate?
The canonical SMILES for 3-(4-cyanophenyl)-3-oxo-2-(9H-xanthen-9-yl)propanoate is N#Cc1ccc(C(=O)C(C(=O)[O-])C2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 3-(4-cyanophenyl)-3-oxo-2-(9H-xanthen-9-yl)propanoate?
The InChIKey is YFOAAZHYDGFSPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H15NO4/c24-13-14-9-11-15(12-10-14)22(25)21(23(26)27)20-16-5-1-3-7-18(16)28-19-8-4-2-6-17(19)20/h1-12,20-21H,(H,26,27)/p-1.
What are the key properties of 3-(4-cyanophenyl)-3-oxo-2-(9H-xanthen-9-yl)propanoate?
3-(4-cyanophenyl)-3-oxo-2-(9H-xanthen-9-yl)propanoate has a molecular weight of 368.37 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-3-oxo-2-(9H-xanthen-9-yl)propanoate is sourced from PubChem (CID 86754038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).