ethyl 2-oxo-1-(9H-xanthen-9-yl)cyclopentane-1-carboxylate

C21H20O4 — CID 134849802

IUPACethyl 2-oxo-1-(9H-xanthen-9-yl)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C2c3ccccc3Oc3ccccc32)CCCC1=O
InChIInChI=1S/C21H20O4/c1-2-24-20(23)21(13-7-12-18(21)22)19-14-8-3-5-10-16(14)25-17-11-6-4-9-15(17)19/h3-6,8-11,19H,2,7,12-13H2,1H3
InChIKeyVGHOUHQDWMVRLH-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.23
Rot. Bonds3

About ethyl 2-oxo-1-(9H-xanthen-9-yl)cyclopentane-1-carboxylate

ethyl 2-oxo-1-(9H-xanthen-9-yl)cyclopentane-1-carboxylate (PubChem CID 134849802) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl 2-oxo-1-(9H-xanthen-9-yl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-1-(9H-xanthen-9-yl)cyclopentane-1-carboxylate
PubChem CID134849802
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Nameethyl 2-oxo-1-(9H-xanthen-9-yl)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C2c3ccccc3Oc3ccccc32)CCCC1=O
InChIInChI=1S/C21H20O4/c1-2-24-20(23)21(13-7-12-18(21)22)19-14-8-3-5-10-16(14)25-17-11-6-4-9-15(17)19/h3-6,8-11,19H,2,7,12-13H2,1H3
InChIKeyVGHOUHQDWMVRLH-UHFFFAOYSA-N
XLogP4.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-1-(9H-xanthen-9-yl)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 2-oxo-1-(9H-xanthen-9-yl)cyclopentane-1-carboxylate (CID 134849802) is ethyl 2-oxo-1-(9H-xanthen-9-yl)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-1-(9H-xanthen-9-yl)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-1-(9H-xanthen-9-yl)cyclopentane-1-carboxylate is CCOC(=O)C1(C2c3ccccc3Oc3ccccc32)CCCC1=O.
What is the InChIKey of ethyl 2-oxo-1-(9H-xanthen-9-yl)cyclopentane-1-carboxylate?
The InChIKey is VGHOUHQDWMVRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c1-2-24-20(23)21(13-7-12-18(21)22)19-14-8-3-5-10-16(14)25-17-11-6-4-9-15(17)19/h3-6,8-11,19H,2,7,12-13H2,1H3.
What are the key properties of ethyl 2-oxo-1-(9H-xanthen-9-yl)cyclopentane-1-carboxylate?
ethyl 2-oxo-1-(9H-xanthen-9-yl)cyclopentane-1-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-1-(9H-xanthen-9-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 134849802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).