[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate

C25H27NO6 — CID 29170589

IUPAC[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
SMILESCCC[C@@H](C)NC(=O)COC(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1
InChIInChI=1S/C25H27NO6/c1-4-5-17(3)26-23(27)15-31-25(29)19-8-6-18(7-9-19)14-30-20-10-11-21-16(2)12-24(28)32-22(21)13-20/h6-13,17H,4-5,14-15H2,1-3H3,(H,26,27)/t17-/m1/s1
InChIKeyPHEZDXZHVFMDNN-QGZVFWFLSA-N
MW437.49 g/mol
LogP4.14
Rot. Bonds9

About [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate

[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate (PubChem CID 29170589) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
PubChem CID29170589
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
SMILESCCC[C@@H](C)NC(=O)COC(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1
InChIInChI=1S/C25H27NO6/c1-4-5-17(3)26-23(27)15-31-25(29)19-8-6-18(7-9-19)14-30-20-10-11-21-16(2)12-24(28)32-22(21)13-20/h6-13,17H,4-5,14-15H2,1-3H3,(H,26,27)/t17-/m1/s1
InChIKeyPHEZDXZHVFMDNN-QGZVFWFLSA-N
XLogP4.14
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
The IUPAC name of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate (CID 29170589) is [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate.
What is the SMILES notation for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
The canonical SMILES for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate is CCC[C@@H](C)NC(=O)COC(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1.
What is the InChIKey of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
The InChIKey is PHEZDXZHVFMDNN-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27NO6/c1-4-5-17(3)26-23(27)15-31-25(29)19-8-6-18(7-9-19)14-30-20-10-11-21-16(2)12-24(28)32-22(21)13-20/h6-13,17H,4-5,14-15H2,1-3H3,(H,26,27)/t17-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate has a molecular weight of 437.49 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate is sourced from PubChem (CID 29170589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).