[2-oxo-2-(pentan-3-ylamino)ethyl] 9H-xanthene-9-carboxylate

C21H23NO4 — CID 5023194

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] 9H-xanthene-9-carboxylate
SMILESCCC(CC)NC(=O)COC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H23NO4/c1-3-14(4-2)22-19(23)13-25-21(24)20-15-9-5-7-11-17(15)26-18-12-8-6-10-16(18)20/h5-12,14,20H,3-4,13H2,1-2H3,(H,22,23)
InChIKeyLQECUHHZTLTOEG-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.77
Rot. Bonds6

About [2-oxo-2-(pentan-3-ylamino)ethyl] 9H-xanthene-9-carboxylate

[2-oxo-2-(pentan-3-ylamino)ethyl] 9H-xanthene-9-carboxylate (PubChem CID 5023194) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] 9H-xanthene-9-carboxylate
PubChem CID5023194
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] 9H-xanthene-9-carboxylate
SMILESCCC(CC)NC(=O)COC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H23NO4/c1-3-14(4-2)22-19(23)13-25-21(24)20-15-9-5-7-11-17(15)26-18-12-8-6-10-16(18)20/h5-12,14,20H,3-4,13H2,1-2H3,(H,22,23)
InChIKeyLQECUHHZTLTOEG-UHFFFAOYSA-N
XLogP3.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 9H-xanthene-9-carboxylate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 9H-xanthene-9-carboxylate (CID 5023194) is [2-oxo-2-(pentan-3-ylamino)ethyl] 9H-xanthene-9-carboxylate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 9H-xanthene-9-carboxylate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 9H-xanthene-9-carboxylate is CCC(CC)NC(=O)COC(=O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 9H-xanthene-9-carboxylate?
The InChIKey is LQECUHHZTLTOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-3-14(4-2)22-19(23)13-25-21(24)20-15-9-5-7-11-17(15)26-18-12-8-6-10-16(18)20/h5-12,14,20H,3-4,13H2,1-2H3,(H,22,23).
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 9H-xanthene-9-carboxylate?
[2-oxo-2-(pentan-3-ylamino)ethyl] 9H-xanthene-9-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-3-ylamino)ethyl] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 5023194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).