[bis[3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]amino] acetate

C20H19N3O6 — CID 136631971

IUPAC[bis[3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]amino] acetate
SMILESCC(=O)ON(C1CC(c2ccccc2O)=NO1)C1CC(c2ccccc2O)=NO1
InChIInChI=1S/C20H19N3O6/c1-12(24)29-23(19-10-15(21-27-19)13-6-2-4-8-17(13)25)20-11-16(22-28-20)14-7-3-5-9-18(14)26/h2-9,19-20,25-26H,10-11H2,1H3
InChIKeyIMMTZYQJRSDSIN-UHFFFAOYSA-N
MW397.39 g/mol
LogP2.48
Rot. Bonds5

About [bis[3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]amino] acetate

[bis[3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]amino] acetate (PubChem CID 136631971) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is [bis[3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]amino] acetate.

Molecular Properties

Compound Name[bis[3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]amino] acetate
PubChem CID136631971
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name[bis[3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]amino] acetate
SMILESCC(=O)ON(C1CC(c2ccccc2O)=NO1)C1CC(c2ccccc2O)=NO1
InChIInChI=1S/C20H19N3O6/c1-12(24)29-23(19-10-15(21-27-19)13-6-2-4-8-17(13)25)20-11-16(22-28-20)14-7-3-5-9-18(14)26/h2-9,19-20,25-26H,10-11H2,1H3
InChIKeyIMMTZYQJRSDSIN-UHFFFAOYSA-N
XLogP2.48
TPSA113.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-methoxy-4,5-dihydro-1,2-oxazol-3-yl)phenol
CID 137216130
3-[3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid
CID 136671941
[3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 135881511
(5S)-3-(2-hydroxyphenyl)-N-[(2R)-1-methoxypropan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1093706
3-(2-hydroxyphenyl)-N-(1-methoxypropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3158148
(5S)-N-[(2S)-butan-2-yl]-3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 135829531
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(5S)-3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 1302315
(5S)-3-(2-hydroxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 135935919
(5R)-N-(2-hydroxy-5-methylphenyl)-3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 135829493
3-(2-hydroxyphenyl)-N-(1-propylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 136962145
(5R)-3-(2-hydroxyphenyl)-N-(thiophen-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1302303
(5R)-N-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1302290

Frequently Asked Questions

What is the IUPAC name of [bis[3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]amino] acetate?
The IUPAC name of [bis[3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]amino] acetate (CID 136631971) is [bis[3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]amino] acetate.
What is the SMILES notation for [bis[3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]amino] acetate?
The canonical SMILES for [bis[3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]amino] acetate is CC(=O)ON(C1CC(c2ccccc2O)=NO1)C1CC(c2ccccc2O)=NO1.
What is the InChIKey of [bis[3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]amino] acetate?
The InChIKey is IMMTZYQJRSDSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-12(24)29-23(19-10-15(21-27-19)13-6-2-4-8-17(13)25)20-11-16(22-28-20)14-7-3-5-9-18(14)26/h2-9,19-20,25-26H,10-11H2,1H3.
What are the key properties of [bis[3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]amino] acetate?
[bis[3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]amino] acetate has a molecular weight of 397.39 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]amino] acetate is sourced from PubChem (CID 136631971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).