2-[[3-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenyl]methoxy]ethanol

C27H27NO4 — CID 142703553

IUPAC2-[[3-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenyl]methoxy]ethanol
SMILESCOCc1c(-c2cc(-c3cccc(COCCO)c3)no2)ccc(-c2ccccc2)c1C
InChIInChI=1S/C27H27NO4/c1-19-23(21-8-4-3-5-9-21)11-12-24(25(19)18-30-2)27-16-26(28-32-27)22-10-6-7-20(15-22)17-31-14-13-29/h3-12,15-16,29H,13-14,17-18H2,1-2H3
InChIKeyDXQVOCNYSCCKQT-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.64
Rot. Bonds9

About 2-[[3-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenyl]methoxy]ethanol

2-[[3-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenyl]methoxy]ethanol (PubChem CID 142703553) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[[3-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenyl]methoxy]ethanol.

Molecular Properties

Compound Name2-[[3-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenyl]methoxy]ethanol
PubChem CID142703553
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name2-[[3-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenyl]methoxy]ethanol
SMILESCOCc1c(-c2cc(-c3cccc(COCCO)c3)no2)ccc(-c2ccccc2)c1C
InChIInChI=1S/C27H27NO4/c1-19-23(21-8-4-3-5-9-21)11-12-24(25(19)18-30-2)27-16-26(28-32-27)22-10-6-7-20(15-22)17-31-14-13-29/h3-12,15-16,29H,13-14,17-18H2,1-2H3
InChIKeyDXQVOCNYSCCKQT-UHFFFAOYSA-N
XLogP5.64
TPSA64.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenyl]methoxy]ethanol?
The IUPAC name of 2-[[3-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenyl]methoxy]ethanol (CID 142703553) is 2-[[3-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenyl]methoxy]ethanol.
What is the SMILES notation for 2-[[3-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenyl]methoxy]ethanol?
The canonical SMILES for 2-[[3-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenyl]methoxy]ethanol is COCc1c(-c2cc(-c3cccc(COCCO)c3)no2)ccc(-c2ccccc2)c1C.
What is the InChIKey of 2-[[3-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenyl]methoxy]ethanol?
The InChIKey is DXQVOCNYSCCKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4/c1-19-23(21-8-4-3-5-9-21)11-12-24(25(19)18-30-2)27-16-26(28-32-27)22-10-6-7-20(15-22)17-31-14-13-29/h3-12,15-16,29H,13-14,17-18H2,1-2H3.
What are the key properties of 2-[[3-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenyl]methoxy]ethanol?
2-[[3-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenyl]methoxy]ethanol has a molecular weight of 429.52 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenyl]methoxy]ethanol is sourced from PubChem (CID 142703553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).