tert-butyl 2-[(4-hydroxy-2-oxo-8-phenylchromene-3-carbonyl)amino]acetate

C22H21NO6 — CID 88856621

IUPACtert-butyl 2-[(4-hydroxy-2-oxo-8-phenylchromene-3-carbonyl)amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1c(O)c2cccc(-c3ccccc3)c2oc1=O
InChIInChI=1S/C22H21NO6/c1-22(2,3)29-16(24)12-23-20(26)17-18(25)15-11-7-10-14(19(15)28-21(17)27)13-8-5-4-6-9-13/h4-11,25H,12H2,1-3H3,(H,23,26)
InChIKeyHUVMCJBFMSYSJB-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.24
Rot. Bonds4

About tert-butyl 2-[(4-hydroxy-2-oxo-8-phenylchromene-3-carbonyl)amino]acetate

tert-butyl 2-[(4-hydroxy-2-oxo-8-phenylchromene-3-carbonyl)amino]acetate (PubChem CID 88856621) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is tert-butyl 2-[(4-hydroxy-2-oxo-8-phenylchromene-3-carbonyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4-hydroxy-2-oxo-8-phenylchromene-3-carbonyl)amino]acetate
PubChem CID88856621
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Nametert-butyl 2-[(4-hydroxy-2-oxo-8-phenylchromene-3-carbonyl)amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1c(O)c2cccc(-c3ccccc3)c2oc1=O
InChIInChI=1S/C22H21NO6/c1-22(2,3)29-16(24)12-23-20(26)17-18(25)15-11-7-10-14(19(15)28-21(17)27)13-8-5-4-6-9-13/h4-11,25H,12H2,1-3H3,(H,23,26)
InChIKeyHUVMCJBFMSYSJB-UHFFFAOYSA-N
XLogP3.24
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.24
H-Bond Donors ≤ 52
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 tert-butyl 2-[(4-hydroxy-2-oxo-8-phenylchromene-3-carbonyl)amino]acetate?
The IUPAC name of tert-butyl 2-[(4-hydroxy-2-oxo-8-phenylchromene-3-carbonyl)amino]acetate (CID 88856621) is tert-butyl 2-[(4-hydroxy-2-oxo-8-phenylchromene-3-carbonyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(4-hydroxy-2-oxo-8-phenylchromene-3-carbonyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(4-hydroxy-2-oxo-8-phenylchromene-3-carbonyl)amino]acetate is CC(C)(C)OC(=O)CNC(=O)c1c(O)c2cccc(-c3ccccc3)c2oc1=O.
What is the InChIKey of tert-butyl 2-[(4-hydroxy-2-oxo-8-phenylchromene-3-carbonyl)amino]acetate?
The InChIKey is HUVMCJBFMSYSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-22(2,3)29-16(24)12-23-20(26)17-18(25)15-11-7-10-14(19(15)28-21(17)27)13-8-5-4-6-9-13/h4-11,25H,12H2,1-3H3,(H,23,26).
What are the key properties of tert-butyl 2-[(4-hydroxy-2-oxo-8-phenylchromene-3-carbonyl)amino]acetate?
tert-butyl 2-[(4-hydroxy-2-oxo-8-phenylchromene-3-carbonyl)amino]acetate has a molecular weight of 395.41 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-hydroxy-2-oxo-8-phenylchromene-3-carbonyl)amino]acetate is sourced from PubChem (CID 88856621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).