5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylic acid

C24H27NO7 — CID 23146947

IUPAC5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylic acid
SMILESCCc1c(OCOC)cc(OCOC)c(-c2ccccc2)c1CCc1ocnc1C(=O)O
InChIInChI=1S/C24H27NO7/c1-4-17-18(10-11-19-23(24(26)27)25-13-30-19)22(16-8-6-5-7-9-16)21(32-15-29-3)12-20(17)31-14-28-2/h5-9,12-13H,4,10-11,14-15H2,1-3H3,(H,26,27)
InChIKeyPNVVMDGXUINJEF-UHFFFAOYSA-N
MW441.48 g/mol
LogP4.35
Rot. Bonds12

About 5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylic acid

5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 23146947) has the molecular formula C24H27NO7 and a molecular weight of 441.48 g/mol. Its IUPAC name is 5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylic acid
PubChem CID23146947
Molecular FormulaC24H27NO7
Molecular Weight441.48 g/mol
Exact Mass441.18
IUPAC Name5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylic acid
SMILESCCc1c(OCOC)cc(OCOC)c(-c2ccccc2)c1CCc1ocnc1C(=O)O
InChIInChI=1S/C24H27NO7/c1-4-17-18(10-11-19-23(24(26)27)25-13-30-19)22(16-8-6-5-7-9-16)21(32-15-29-3)12-20(17)31-14-28-2/h5-9,12-13H,4,10-11,14-15H2,1-3H3,(H,26,27)
InChIKeyPNVVMDGXUINJEF-UHFFFAOYSA-N
XLogP4.35
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylic acid (CID 23146947) is 5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylic acid is CCc1c(OCOC)cc(OCOC)c(-c2ccccc2)c1CCc1ocnc1C(=O)O.
What is the InChIKey of 5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is PNVVMDGXUINJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO7/c1-4-17-18(10-11-19-23(24(26)27)25-13-30-19)22(16-8-6-5-7-9-16)21(32-15-29-3)12-20(17)31-14-28-2/h5-9,12-13H,4,10-11,14-15H2,1-3H3,(H,26,27).
What are the key properties of 5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylic acid?
5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 441.48 g/mol, XLogP of 4.35, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 23146947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).