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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Related Compounds

Diarbarone
CID 54688403
8-allyl-N-(2-methoxyethyl)-2-oxo-2H-chromene-3-carboxamide
CID 2245730
N-(8-aminooctyl)-4-hydroxy-2-oxochromene-3-carboxamide
CID 54735566
N-[3-(4-hydroxyphenyl)propyl]-2-oxochromene-3-carboxamide
CID 110667198
Glycine, N-[(2-oxo-2H-1-benzopyran-3-yl)carbonyl]-
CID 12191927
2-[[4-Hydroxy-2-oxo-6-(4-phenoxyphenyl)chromene-3-carbonyl]amino]acetic acid
CID 54741615
Coumarin, 3-((4-(dibutylamino)butyl)carbamoyl)-4-hydroxy-8-methyl-, monohydrochloride
CID 54689801
Coumarin, 3-((2-(diethylamino)ethyl)carbamoyl)-4-hydroxy-, monohydrochloride
CID 54689805
Coumarin, 3-((2-(dipropylamino)ethyl)carbamoyl)-4-hydroxy-8-methyl-, monohydrochloride
CID 54689810
Methyl 3-(4-hydroxyphenyl)-2-[(2-oxochromene-3-carbonyl)amino]propanoate
CID 12237946
N-(6-aminohexyl)-4-hydroxy-2-oxo-chromene-3-carboxamide
CID 54707951
N-(8-aminooctyl)-4-hydroxy-6-methyl-2-oxochromene-3-carboxamide
CID 54735567

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).