ethyl 3-(4-formyl-5-hydroxy-1,3-benzoxazol-2-yl)propanoate;ethyl 3-(5-hydroxy-1,3-benzoxazol-2-yl)propanoate;methane

C26H30N2O9 — CID 158954583

IUPACethyl 3-(4-formyl-5-hydroxy-1,3-benzoxazol-2-yl)propanoate;ethyl 3-(5-hydroxy-1,3-benzoxazol-2-yl)propanoate;methane
SMILESC.CCOC(=O)CCc1nc2c(C=O)c(O)ccc2o1.CCOC(=O)CCc1nc2cc(O)ccc2o1
InChIInChI=1S/C13H13NO5.C12H13NO4.CH4/c1-2-18-12(17)6-5-11-14-13-8(7-15)9(16)3-4-10(13)19-11;1-2-16-12(15)6-5-11-13-9-7-8(14)3-4-10(9)17-11;/h3-4,7,16H,2,5-6H2,1H3;3-4,7,14H,2,5-6H2,1H3;1H4
InChIKeyJLVRHSUNMIOEPU-UHFFFAOYSA-N
MW514.53 g/mol
LogP4.51
Rot. Bonds9

About ethyl 3-(4-formyl-5-hydroxy-1,3-benzoxazol-2-yl)propanoate;ethyl 3-(5-hydroxy-1,3-benzoxazol-2-yl)propanoate;methane

ethyl 3-(4-formyl-5-hydroxy-1,3-benzoxazol-2-yl)propanoate;ethyl 3-(5-hydroxy-1,3-benzoxazol-2-yl)propanoate;methane (PubChem CID 158954583) has the molecular formula C26H30N2O9 and a molecular weight of 514.53 g/mol. Its IUPAC name is ethyl 3-(4-formyl-5-hydroxy-1,3-benzoxazol-2-yl)propanoate;ethyl 3-(5-hydroxy-1,3-benzoxazol-2-yl)propanoate;methane.

Molecular Properties

Compound Nameethyl 3-(4-formyl-5-hydroxy-1,3-benzoxazol-2-yl)propanoate;ethyl 3-(5-hydroxy-1,3-benzoxazol-2-yl)propanoate;methane
PubChem CID158954583
Molecular FormulaC26H30N2O9
Molecular Weight514.53 g/mol
Exact Mass514.20
IUPAC Nameethyl 3-(4-formyl-5-hydroxy-1,3-benzoxazol-2-yl)propanoate;ethyl 3-(5-hydroxy-1,3-benzoxazol-2-yl)propanoate;methane
SMILESC.CCOC(=O)CCc1nc2c(C=O)c(O)ccc2o1.CCOC(=O)CCc1nc2cc(O)ccc2o1
InChIInChI=1S/C13H13NO5.C12H13NO4.CH4/c1-2-18-12(17)6-5-11-14-13-8(7-15)9(16)3-4-10(13)19-11;1-2-16-12(15)6-5-11-13-9-7-8(14)3-4-10(9)17-11;/h3-4,7,16H,2,5-6H2,1H3;3-4,7,14H,2,5-6H2,1H3;1H4
InChIKeyJLVRHSUNMIOEPU-UHFFFAOYSA-N
XLogP4.51
TPSA162.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-formyl-5-hydroxy-1,3-benzoxazol-2-yl)propanoate;ethyl 3-(5-hydroxy-1,3-benzoxazol-2-yl)propanoate;methane?
The IUPAC name of ethyl 3-(4-formyl-5-hydroxy-1,3-benzoxazol-2-yl)propanoate;ethyl 3-(5-hydroxy-1,3-benzoxazol-2-yl)propanoate;methane (CID 158954583) is ethyl 3-(4-formyl-5-hydroxy-1,3-benzoxazol-2-yl)propanoate;ethyl 3-(5-hydroxy-1,3-benzoxazol-2-yl)propanoate;methane.
What is the SMILES notation for ethyl 3-(4-formyl-5-hydroxy-1,3-benzoxazol-2-yl)propanoate;ethyl 3-(5-hydroxy-1,3-benzoxazol-2-yl)propanoate;methane?
The canonical SMILES for ethyl 3-(4-formyl-5-hydroxy-1,3-benzoxazol-2-yl)propanoate;ethyl 3-(5-hydroxy-1,3-benzoxazol-2-yl)propanoate;methane is C.CCOC(=O)CCc1nc2c(C=O)c(O)ccc2o1.CCOC(=O)CCc1nc2cc(O)ccc2o1.
What is the InChIKey of ethyl 3-(4-formyl-5-hydroxy-1,3-benzoxazol-2-yl)propanoate;ethyl 3-(5-hydroxy-1,3-benzoxazol-2-yl)propanoate;methane?
The InChIKey is JLVRHSUNMIOEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5.C12H13NO4.CH4/c1-2-18-12(17)6-5-11-14-13-8(7-15)9(16)3-4-10(13)19-11;1-2-16-12(15)6-5-11-13-9-7-8(14)3-4-10(9)17-11;/h3-4,7,16H,2,5-6H2,1H3;3-4,7,14H,2,5-6H2,1H3;1H4.
What are the key properties of ethyl 3-(4-formyl-5-hydroxy-1,3-benzoxazol-2-yl)propanoate;ethyl 3-(5-hydroxy-1,3-benzoxazol-2-yl)propanoate;methane?
ethyl 3-(4-formyl-5-hydroxy-1,3-benzoxazol-2-yl)propanoate;ethyl 3-(5-hydroxy-1,3-benzoxazol-2-yl)propanoate;methane has a molecular weight of 514.53 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-formyl-5-hydroxy-1,3-benzoxazol-2-yl)propanoate;ethyl 3-(5-hydroxy-1,3-benzoxazol-2-yl)propanoate;methane is sourced from PubChem (CID 158954583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).