2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]-2-phenylacetate

C26H20NO6- — CID 5054539

IUPAC2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]-2-phenylacetate
SMILESCC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NC(C(=O)[O-])c1ccccc1
InChIInChI=1S/C26H21NO6/c1-16(25(29)27-24(26(30)31)18-10-6-3-7-11-18)32-19-12-13-20-21(17-8-4-2-5-9-17)15-23(28)33-22(20)14-19/h2-16,24H,1H3,(H,27,29)(H,30,31)/p-1
InChIKeyOZBPVMCJZLVYJH-UHFFFAOYSA-M
MW442.45 g/mol
LogP2.83
Rot. Bonds7

About 2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]-2-phenylacetate

2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]-2-phenylacetate (PubChem CID 5054539) has the molecular formula C26H20NO6- and a molecular weight of 442.45 g/mol. Its IUPAC name is 2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]-2-phenylacetate.

Molecular Properties

Compound Name2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]-2-phenylacetate
PubChem CID5054539
Molecular FormulaC26H20NO6-
Molecular Weight442.45 g/mol
Exact Mass442.13
IUPAC Name2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]-2-phenylacetate
SMILESCC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NC(C(=O)[O-])c1ccccc1
InChIInChI=1S/C26H21NO6/c1-16(25(29)27-24(26(30)31)18-10-6-3-7-11-18)32-19-12-13-20-21(17-8-4-2-5-9-17)15-23(28)33-22(20)14-19/h2-16,24H,1H3,(H,27,29)(H,30,31)/p-1
InChIKeyOZBPVMCJZLVYJH-UHFFFAOYSA-M
XLogP2.83
TPSA108.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-2-phenylacetate
CID 7896865
(2S)-2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoate
CID 7896812
(2R,3S)-3-methyl-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]pentanoate
CID 7076845
(2R)-3-methyl-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]butanoic acid
CID 75490946
(2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoic acid
CID 1194318
7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325271
(2S)-N-(3-hydroxypropyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide
CID 7095334
4-[[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 982177
2-[[2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]acetyl]amino]acetic acid
CID 42235111
2-[[2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]acetyl]amino]acetic acid
CID 42235109
(2S)-N-[3-(dimethylamino)propyl]-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide
CID 8015794
(2S)-N-(2-morpholin-4-ium-4-ylethyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide
CID 7633293

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]-2-phenylacetate?
The IUPAC name of 2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]-2-phenylacetate (CID 5054539) is 2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]-2-phenylacetate.
What is the SMILES notation for 2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]-2-phenylacetate?
The canonical SMILES for 2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]-2-phenylacetate is CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NC(C(=O)[O-])c1ccccc1.
What is the InChIKey of 2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]-2-phenylacetate?
The InChIKey is OZBPVMCJZLVYJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H21NO6/c1-16(25(29)27-24(26(30)31)18-10-6-3-7-11-18)32-19-12-13-20-21(17-8-4-2-5-9-17)15-23(28)33-22(20)14-19/h2-16,24H,1H3,(H,27,29)(H,30,31)/p-1.
What are the key properties of 2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]-2-phenylacetate?
2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]-2-phenylacetate has a molecular weight of 442.45 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]-2-phenylacetate is sourced from PubChem (CID 5054539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).