[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(2-oxochromen-7-yl)oxyacetate

C25H25NO7 — CID 55355911

IUPAC[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(2-oxochromen-7-yl)oxyacetate
SMILESCC(OC(=O)COc1ccc2ccc(=O)oc2c1)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C25H25NO7/c1-15(23(29)17-5-9-18(10-6-17)26-24(30)25(2,3)4)32-22(28)14-31-19-11-7-16-8-12-21(27)33-20(16)13-19/h5-13,15H,14H2,1-4H3,(H,26,30)
InChIKeySGMHSUBBYFPIFE-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.97
Rot. Bonds7

About [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(2-oxochromen-7-yl)oxyacetate

[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(2-oxochromen-7-yl)oxyacetate (PubChem CID 55355911) has the molecular formula C25H25NO7 and a molecular weight of 451.48 g/mol. Its IUPAC name is [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(2-oxochromen-7-yl)oxyacetate
PubChem CID55355911
Molecular FormulaC25H25NO7
Molecular Weight451.48 g/mol
Exact Mass451.16
IUPAC Name[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(2-oxochromen-7-yl)oxyacetate
SMILESCC(OC(=O)COc1ccc2ccc(=O)oc2c1)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C25H25NO7/c1-15(23(29)17-5-9-18(10-6-17)26-24(30)25(2,3)4)32-22(28)14-31-19-11-7-16-8-12-21(27)33-20(16)13-19/h5-13,15H,14H2,1-4H3,(H,26,30)
InChIKeySGMHSUBBYFPIFE-UHFFFAOYSA-N
XLogP3.97
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-[4-[2-(2-oxochromen-7-yl)oxyacetyl]phenyl]propanamide
CID 7432101
N,N-diethyl-4-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]benzamide
CID 7565046
7-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]chromen-2-one
CID 7565097
[2-(4-methylsulfanylanilino)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
CID 55468723
N-[4-(difluoromethoxy)phenyl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 2705048
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-naphthalen-2-yloxyacetate
CID 8821392
2-(2-oxochromen-7-yl)oxy-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 8882835
[1-(4-acetamidophenyl)-1-oxopropan-2-yl] 2-(4-phenylphenoxy)acetate
CID 42984082
ethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride
CID 88715232
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
CID 7855511
N-[(2S)-butan-2-yl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 2705066
(2S)-N-(4-ethylphenyl)-2-(2-oxochromen-7-yl)oxypropanamide
CID 7290663

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(2-oxochromen-7-yl)oxyacetate?
The IUPAC name of [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(2-oxochromen-7-yl)oxyacetate (CID 55355911) is [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(2-oxochromen-7-yl)oxyacetate is CC(OC(=O)COc1ccc2ccc(=O)oc2c1)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1.
What is the InChIKey of [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(2-oxochromen-7-yl)oxyacetate?
The InChIKey is SGMHSUBBYFPIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO7/c1-15(23(29)17-5-9-18(10-6-17)26-24(30)25(2,3)4)32-22(28)14-31-19-11-7-16-8-12-21(27)33-20(16)13-19/h5-13,15H,14H2,1-4H3,(H,26,30).
What are the key properties of [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(2-oxochromen-7-yl)oxyacetate?
[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(2-oxochromen-7-yl)oxyacetate has a molecular weight of 451.48 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 55355911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).