[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate

C22H23NO4 — CID 8013906

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
SMILESC=C(C)CN(CC)C(=O)COC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C22H23NO4/c1-4-23(13-15(2)3)20(24)14-26-22(25)21-16-9-5-7-11-18(16)27-19-12-8-6-10-17(19)21/h5-12,21H,2,4,13-14H2,1,3H3
InChIKeyPUQICYROKPNRJV-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.89
Rot. Bonds6

About [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate (PubChem CID 8013906) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
PubChem CID8013906
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
SMILESC=C(C)CN(CC)C(=O)COC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C22H23NO4/c1-4-23(13-15(2)3)20(24)14-26-22(25)21-16-9-5-7-11-18(16)27-19-12-8-6-10-17(19)21/h5-12,21H,2,4,13-14H2,1,3H3
InChIKeyPUQICYROKPNRJV-UHFFFAOYSA-N
XLogP3.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate (CID 8013906) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate is C=C(C)CN(CC)C(=O)COC(=O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate?
The InChIKey is PUQICYROKPNRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-4-23(13-15(2)3)20(24)14-26-22(25)21-16-9-5-7-11-18(16)27-19-12-8-6-10-17(19)21/h5-12,21H,2,4,13-14H2,1,3H3.
What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 8013906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).