4-[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid

C25H25NO5S — CID 22010205

IUPAC4-[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
SMILESCc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C1=NCCO1
InChIInChI=1S/C25H25NO5S/c1-17-4-2-3-5-20(17)22(8-9-24(27)28)31-23-14-19(30-15-18-10-13-32-16-18)6-7-21(23)25-26-11-12-29-25/h2-7,10,13-14,16,22H,8-9,11-12,15H2,1H3,(H,27,28)
InChIKeyFPNZUAXHQIJXRL-UHFFFAOYSA-N
MW451.54 g/mol
LogP5.40
Rot. Bonds10

About 4-[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid

4-[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid (PubChem CID 22010205) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is 4-[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid.

Molecular Properties

Compound Name4-[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
PubChem CID22010205
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Name4-[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
SMILESCc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C1=NCCO1
InChIInChI=1S/C25H25NO5S/c1-17-4-2-3-5-20(17)22(8-9-24(27)28)31-23-14-19(30-15-18-10-13-32-16-18)6-7-21(23)25-26-11-12-29-25/h2-7,10,13-14,16,22H,8-9,11-12,15H2,1H3,(H,27,28)
InChIKeyFPNZUAXHQIJXRL-UHFFFAOYSA-N
XLogP5.40
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid with MolForge

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Related Compounds

(4S)-4-(2-methylphenyl)-4-[2-(1,2,4-oxadiazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid
CID 70226668
3-[2-[(1S)-3-carboxy-1-(2-methylphenyl)propoxy]-4-(thiophen-3-ylmethoxy)phenyl]-1,2-oxazole-5-carboxylic acid
CID 70226036
(4R)-4-[2-(3-carboxypropanoyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 70223777
(4S)-4-[2-(4-methoxycarbonyl-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 70223709
(4S)-4-[2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 70226121
(4S)-4-[2-(4-methoxy-4-oxobutanoyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 70223861
ethyl 4-[2-(1-hydroxyethyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate
CID 23204093
(4S)-4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid
CID 10692031
(4S)-4-[2-acetyl-5-(pyrimidin-5-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 70223727
ethyl 4-(2-carbamoyl-5-phenylmethoxyphenoxy)-4-(2-methylphenyl)butanoate
CID 54459702
4-(2-methylphenyl)-5-(3-phenylmethoxyphenyl)pentanoic acid
CID 10619423
methyl 3-[2-[1-(2-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(pyridin-3-ylmethoxy)phenyl]-1H-pyrazole-5-carboxylate
CID 23204306

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The IUPAC name of 4-[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid (CID 22010205) is 4-[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid.
What is the SMILES notation for 4-[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The canonical SMILES for 4-[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid is Cc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C1=NCCO1.
What is the InChIKey of 4-[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The InChIKey is FPNZUAXHQIJXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5S/c1-17-4-2-3-5-20(17)22(8-9-24(27)28)31-23-14-19(30-15-18-10-13-32-16-18)6-7-21(23)25-26-11-12-29-25/h2-7,10,13-14,16,22H,8-9,11-12,15H2,1H3,(H,27,28).
What are the key properties of 4-[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
4-[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid has a molecular weight of 451.54 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid is sourced from PubChem (CID 22010205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).