3-[2-[(1S)-3-carboxy-1-(2-methylphenyl)propoxy]-4-(thiophen-3-ylmethoxy)phenyl]-1,2-oxazole-5-carboxylic acid

C26H23NO7S — CID 70226036

IUPAC3-[2-[(1S)-3-carboxy-1-(2-methylphenyl)propoxy]-4-(thiophen-3-ylmethoxy)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESCc1ccccc1[C@H](CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1-c1cc(C(=O)O)on1
InChIInChI=1S/C26H23NO7S/c1-16-4-2-3-5-19(16)22(8-9-25(28)29)33-23-12-18(32-14-17-10-11-35-15-17)6-7-20(23)21-13-24(26(30)31)34-27-21/h2-7,10-13,15,22H,8-9,14H2,1H3,(H,28,29)(H,30,31)/t22-/m0/s1
InChIKeyBPHPEIVPRRDZNT-QFIPXVFZSA-N
MW493.54 g/mol
LogP5.97
Rot. Bonds11

About 3-[2-[(1S)-3-carboxy-1-(2-methylphenyl)propoxy]-4-(thiophen-3-ylmethoxy)phenyl]-1,2-oxazole-5-carboxylic acid

3-[2-[(1S)-3-carboxy-1-(2-methylphenyl)propoxy]-4-(thiophen-3-ylmethoxy)phenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 70226036) has the molecular formula C26H23NO7S and a molecular weight of 493.54 g/mol. Its IUPAC name is 3-[2-[(1S)-3-carboxy-1-(2-methylphenyl)propoxy]-4-(thiophen-3-ylmethoxy)phenyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(1S)-3-carboxy-1-(2-methylphenyl)propoxy]-4-(thiophen-3-ylmethoxy)phenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID70226036
Molecular FormulaC26H23NO7S
Molecular Weight493.54 g/mol
Exact Mass493.12
IUPAC Name3-[2-[(1S)-3-carboxy-1-(2-methylphenyl)propoxy]-4-(thiophen-3-ylmethoxy)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESCc1ccccc1[C@H](CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1-c1cc(C(=O)O)on1
InChIInChI=1S/C26H23NO7S/c1-16-4-2-3-5-19(16)22(8-9-25(28)29)33-23-12-18(32-14-17-10-11-35-15-17)6-7-20(23)21-13-24(26(30)31)34-27-21/h2-7,10-13,15,22H,8-9,14H2,1H3,(H,28,29)(H,30,31)/t22-/m0/s1
InChIKeyBPHPEIVPRRDZNT-QFIPXVFZSA-N
XLogP5.97
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.54
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-3-carboxy-1-(2-methylphenyl)propoxy]-4-(thiophen-3-ylmethoxy)phenyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[2-[(1S)-3-carboxy-1-(2-methylphenyl)propoxy]-4-(thiophen-3-ylmethoxy)phenyl]-1,2-oxazole-5-carboxylic acid (CID 70226036) is 3-[2-[(1S)-3-carboxy-1-(2-methylphenyl)propoxy]-4-(thiophen-3-ylmethoxy)phenyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-[(1S)-3-carboxy-1-(2-methylphenyl)propoxy]-4-(thiophen-3-ylmethoxy)phenyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[2-[(1S)-3-carboxy-1-(2-methylphenyl)propoxy]-4-(thiophen-3-ylmethoxy)phenyl]-1,2-oxazole-5-carboxylic acid is Cc1ccccc1[C@H](CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1-c1cc(C(=O)O)on1.
What is the InChIKey of 3-[2-[(1S)-3-carboxy-1-(2-methylphenyl)propoxy]-4-(thiophen-3-ylmethoxy)phenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is BPHPEIVPRRDZNT-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H23NO7S/c1-16-4-2-3-5-19(16)22(8-9-25(28)29)33-23-12-18(32-14-17-10-11-35-15-17)6-7-20(23)21-13-24(26(30)31)34-27-21/h2-7,10-13,15,22H,8-9,14H2,1H3,(H,28,29)(H,30,31)/t22-/m0/s1.
What are the key properties of 3-[2-[(1S)-3-carboxy-1-(2-methylphenyl)propoxy]-4-(thiophen-3-ylmethoxy)phenyl]-1,2-oxazole-5-carboxylic acid?
3-[2-[(1S)-3-carboxy-1-(2-methylphenyl)propoxy]-4-(thiophen-3-ylmethoxy)phenyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 493.54 g/mol, XLogP of 5.97, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-3-carboxy-1-(2-methylphenyl)propoxy]-4-(thiophen-3-ylmethoxy)phenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 70226036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).