3-[2-(2-methylpropoxy)-5-[6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]phenyl]propanoic acid

C24H29NO5 — CID 72705685

IUPAC3-[2-(2-methylpropoxy)-5-[6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]phenyl]propanoic acid
SMILESCC(C)COc1ccc2c(-c3ccc(OCC(C)C)c(CCC(=O)O)c3)noc2c1
InChIInChI=1S/C24H29NO5/c1-15(2)13-28-19-7-8-20-22(12-19)30-25-24(20)18-5-9-21(29-14-16(3)4)17(11-18)6-10-23(26)27/h5,7-9,11-12,15-16H,6,10,13-14H2,1-4H3,(H,26,27)
InChIKeyYPZPCSIQUKUUJZ-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.58
Rot. Bonds10

About 3-[2-(2-methylpropoxy)-5-[6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]phenyl]propanoic acid

3-[2-(2-methylpropoxy)-5-[6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]phenyl]propanoic acid (PubChem CID 72705685) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is 3-[2-(2-methylpropoxy)-5-[6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-methylpropoxy)-5-[6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]phenyl]propanoic acid
PubChem CID72705685
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name3-[2-(2-methylpropoxy)-5-[6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]phenyl]propanoic acid
SMILESCC(C)COc1ccc2c(-c3ccc(OCC(C)C)c(CCC(=O)O)c3)noc2c1
InChIInChI=1S/C24H29NO5/c1-15(2)13-28-19-7-8-20-22(12-19)30-25-24(20)18-5-9-21(29-14-16(3)4)17(11-18)6-10-23(26)27/h5,7-9,11-12,15-16H,6,10,13-14H2,1-4H3,(H,26,27)
InChIKeyYPZPCSIQUKUUJZ-UHFFFAOYSA-N
XLogP5.58
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-ethyl-4-(2-methylpropoxy)phenyl]propanoic acid
CID 82551979
3-[2-(2-methylpropoxy)phenyl]propanoic acid
CID 82161462
2-[[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetamide
CID 39347761
[(Z)-4-[(E)-2-[4-(6-methoxy-1,2-benzoxazol-3-yl)-2-propylphenoxy]prop-1-enyl]-2-methylhept-4-enoyl]carbamic acid
CID 143393375
3-(2-ethoxy-5-phenylphenyl)propanoic acid
CID 83969109
2-[[3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetic acid
CID 13015739
2-[5-methyl-2-(2-methylpropoxy)phenyl]acetic acid
CID 39103888
3-(2-methoxy-5-propan-2-yloxyphenyl)propanoic acid
CID 82265548
1-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]butan-2-ol
CID 142050358
2-[5-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol
CID 39097940
4-[4-(2-methylpropoxy)phenyl]butanoic acid
CID 82050407
5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 54537389

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylpropoxy)-5-[6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]phenyl]propanoic acid?
The IUPAC name of 3-[2-(2-methylpropoxy)-5-[6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]phenyl]propanoic acid (CID 72705685) is 3-[2-(2-methylpropoxy)-5-[6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(2-methylpropoxy)-5-[6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-(2-methylpropoxy)-5-[6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]phenyl]propanoic acid is CC(C)COc1ccc2c(-c3ccc(OCC(C)C)c(CCC(=O)O)c3)noc2c1.
What is the InChIKey of 3-[2-(2-methylpropoxy)-5-[6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]phenyl]propanoic acid?
The InChIKey is YPZPCSIQUKUUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5/c1-15(2)13-28-19-7-8-20-22(12-19)30-25-24(20)18-5-9-21(29-14-16(3)4)17(11-18)6-10-23(26)27/h5,7-9,11-12,15-16H,6,10,13-14H2,1-4H3,(H,26,27).
What are the key properties of 3-[2-(2-methylpropoxy)-5-[6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]phenyl]propanoic acid?
3-[2-(2-methylpropoxy)-5-[6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]phenyl]propanoic acid has a molecular weight of 411.50 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylpropoxy)-5-[6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 72705685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).