(2S)-4-(4,5-diphenyl-1,3-oxazol-2-yl)-2-(methoxymethoxy)octan-3-ol

C25H31NO4 — CID 10993269

IUPAC(2S)-4-(4,5-diphenyl-1,3-oxazol-2-yl)-2-(methoxymethoxy)octan-3-ol
SMILESCCCCC(c1nc(-c2ccccc2)c(-c2ccccc2)o1)C(O)[C@H](C)OCOC
InChIInChI=1S/C25H31NO4/c1-4-5-16-21(23(27)18(2)29-17-28-3)25-26-22(19-12-8-6-9-13-19)24(30-25)20-14-10-7-11-15-20/h6-15,18,21,23,27H,4-5,16-17H2,1-3H3/t18-,21?,23?/m0/s1
InChIKeyGHFXMRWQTFEISY-RHKCVOJBSA-N
MW409.53 g/mol
LogP5.65
Rot. Bonds11

About (2S)-4-(4,5-diphenyl-1,3-oxazol-2-yl)-2-(methoxymethoxy)octan-3-ol

(2S)-4-(4,5-diphenyl-1,3-oxazol-2-yl)-2-(methoxymethoxy)octan-3-ol (PubChem CID 10993269) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is (2S)-4-(4,5-diphenyl-1,3-oxazol-2-yl)-2-(methoxymethoxy)octan-3-ol.

Molecular Properties

Compound Name(2S)-4-(4,5-diphenyl-1,3-oxazol-2-yl)-2-(methoxymethoxy)octan-3-ol
PubChem CID10993269
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name(2S)-4-(4,5-diphenyl-1,3-oxazol-2-yl)-2-(methoxymethoxy)octan-3-ol
SMILESCCCCC(c1nc(-c2ccccc2)c(-c2ccccc2)o1)C(O)[C@H](C)OCOC
InChIInChI=1S/C25H31NO4/c1-4-5-16-21(23(27)18(2)29-17-28-3)25-26-22(19-12-8-6-9-13-19)24(30-25)20-14-10-7-11-15-20/h6-15,18,21,23,27H,4-5,16-17H2,1-3H3/t18-,21?,23?/m0/s1
InChIKeyGHFXMRWQTFEISY-RHKCVOJBSA-N
XLogP5.65
TPSA64.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2S)-4-(4,5-diphenyl-1,3-oxazol-2-yl)-2-(methoxymethoxy)octan-3-ol?
The IUPAC name of (2S)-4-(4,5-diphenyl-1,3-oxazol-2-yl)-2-(methoxymethoxy)octan-3-ol (CID 10993269) is (2S)-4-(4,5-diphenyl-1,3-oxazol-2-yl)-2-(methoxymethoxy)octan-3-ol.
What is the SMILES notation for (2S)-4-(4,5-diphenyl-1,3-oxazol-2-yl)-2-(methoxymethoxy)octan-3-ol?
The canonical SMILES for (2S)-4-(4,5-diphenyl-1,3-oxazol-2-yl)-2-(methoxymethoxy)octan-3-ol is CCCCC(c1nc(-c2ccccc2)c(-c2ccccc2)o1)C(O)[C@H](C)OCOC.
What is the InChIKey of (2S)-4-(4,5-diphenyl-1,3-oxazol-2-yl)-2-(methoxymethoxy)octan-3-ol?
The InChIKey is GHFXMRWQTFEISY-RHKCVOJBSA-N. The full InChI is InChI=1S/C25H31NO4/c1-4-5-16-21(23(27)18(2)29-17-28-3)25-26-22(19-12-8-6-9-13-19)24(30-25)20-14-10-7-11-15-20/h6-15,18,21,23,27H,4-5,16-17H2,1-3H3/t18-,21?,23?/m0/s1.
What are the key properties of (2S)-4-(4,5-diphenyl-1,3-oxazol-2-yl)-2-(methoxymethoxy)octan-3-ol?
(2S)-4-(4,5-diphenyl-1,3-oxazol-2-yl)-2-(methoxymethoxy)octan-3-ol has a molecular weight of 409.53 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4,5-diphenyl-1,3-oxazol-2-yl)-2-(methoxymethoxy)octan-3-ol is sourced from PubChem (CID 10993269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).