3-[2-(methoxymethoxy)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoic acid

C23H23NO6 — CID 139706521

IUPAC3-[2-(methoxymethoxy)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESCOCOc1cc(OCCc2nc(-c3ccccc3)oc2C)ccc1C=CC(=O)O
InChIInChI=1S/C23H23NO6/c1-16-20(24-23(30-16)18-6-4-3-5-7-18)12-13-28-19-10-8-17(9-11-22(25)26)21(14-19)29-15-27-2/h3-11,14H,12-13,15H2,1-2H3,(H,25,26)
InChIKeyIIRYTENOCYPAOI-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.35
Rot. Bonds10

About 3-[2-(methoxymethoxy)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoic acid

3-[2-(methoxymethoxy)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 139706521) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is 3-[2-(methoxymethoxy)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(methoxymethoxy)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoic acid
PubChem CID139706521
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name3-[2-(methoxymethoxy)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESCOCOc1cc(OCCc2nc(-c3ccccc3)oc2C)ccc1C=CC(=O)O
InChIInChI=1S/C23H23NO6/c1-16-20(24-23(30-16)18-6-4-3-5-7-18)12-13-28-19-10-8-17(9-11-22(25)26)21(14-19)29-15-27-2/h3-11,14H,12-13,15H2,1-2H3,(H,25,26)
InChIKeyIIRYTENOCYPAOI-UHFFFAOYSA-N
XLogP4.35
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[2-acetyloxy-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoate
CID 139706536
2-[(4-methoxyphenyl)methoxy]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzaldehyde
CID 18003549
methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoate
CID 54227540
3-[2-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979220
methyl (2S)-2-[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]naphthalen-2-yl]propanoate
CID 46837096
3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanal
CID 58977434
1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propan-2-one
CID 59067238
3-[4-(2-methoxyethoxy)-2-phenylmethoxyphenyl]prop-2-enoic acid
CID 68550256
2-methyl-2-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-phenylphenoxy]propanoic acid
CID 12966849
2-[2-(hydroxymethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenoxy]-2-methylpropanoic acid
CID 22261220
tert-butyl 3-[2-(methoxymethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 58979302
2-ethoxy-6-[5-methoxy-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hex-5-enoic acid
CID 69246660

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methoxymethoxy)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(methoxymethoxy)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoic acid (CID 139706521) is 3-[2-(methoxymethoxy)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(methoxymethoxy)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(methoxymethoxy)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoic acid is COCOc1cc(OCCc2nc(-c3ccccc3)oc2C)ccc1C=CC(=O)O.
What is the InChIKey of 3-[2-(methoxymethoxy)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is IIRYTENOCYPAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-16-20(24-23(30-16)18-6-4-3-5-7-18)12-13-28-19-10-8-17(9-11-22(25)26)21(14-19)29-15-27-2/h3-11,14H,12-13,15H2,1-2H3,(H,25,26).
What are the key properties of 3-[2-(methoxymethoxy)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoic acid?
3-[2-(methoxymethoxy)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 409.44 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methoxymethoxy)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 139706521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).