3-[5-[4-(3,4-dihydro-1H-isochromen-6-yl)phenyl]-4-methyl-1,3-oxazol-2-yl]propanoic acid

C22H21NO4 — CID 167972672

IUPAC3-[5-[4-(3,4-dihydro-1H-isochromen-6-yl)phenyl]-4-methyl-1,3-oxazol-2-yl]propanoic acid
SMILESCc1nc(CCC(=O)O)oc1-c1ccc(-c2ccc3c(c2)CCOC3)cc1
InChIInChI=1S/C22H21NO4/c1-14-22(27-20(23-14)8-9-21(24)25)16-4-2-15(3-5-16)17-6-7-19-13-26-11-10-18(19)12-17/h2-7,12H,8-11,13H2,1H3,(H,24,25)
InChIKeyXQZRFZWJZBWLFU-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.41
Rot. Bonds5

About 3-[5-[4-(3,4-dihydro-1H-isochromen-6-yl)phenyl]-4-methyl-1,3-oxazol-2-yl]propanoic acid

3-[5-[4-(3,4-dihydro-1H-isochromen-6-yl)phenyl]-4-methyl-1,3-oxazol-2-yl]propanoic acid (PubChem CID 167972672) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 3-[5-[4-(3,4-dihydro-1H-isochromen-6-yl)phenyl]-4-methyl-1,3-oxazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[4-(3,4-dihydro-1H-isochromen-6-yl)phenyl]-4-methyl-1,3-oxazol-2-yl]propanoic acid
PubChem CID167972672
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name3-[5-[4-(3,4-dihydro-1H-isochromen-6-yl)phenyl]-4-methyl-1,3-oxazol-2-yl]propanoic acid
SMILESCc1nc(CCC(=O)O)oc1-c1ccc(-c2ccc3c(c2)CCOC3)cc1
InChIInChI=1S/C22H21NO4/c1-14-22(27-20(23-14)8-9-21(24)25)16-4-2-15(3-5-16)17-6-7-19-13-26-11-10-18(19)12-17/h2-7,12H,8-11,13H2,1H3,(H,24,25)
InChIKeyXQZRFZWJZBWLFU-UHFFFAOYSA-N
XLogP4.41
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(3,4-dihydro-1H-isochromen-6-yl)phenyl]-4-methyl-1,3-oxazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-[4-(3,4-dihydro-1H-isochromen-6-yl)phenyl]-4-methyl-1,3-oxazol-2-yl]propanoic acid (CID 167972672) is 3-[5-[4-(3,4-dihydro-1H-isochromen-6-yl)phenyl]-4-methyl-1,3-oxazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[4-(3,4-dihydro-1H-isochromen-6-yl)phenyl]-4-methyl-1,3-oxazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[4-(3,4-dihydro-1H-isochromen-6-yl)phenyl]-4-methyl-1,3-oxazol-2-yl]propanoic acid is Cc1nc(CCC(=O)O)oc1-c1ccc(-c2ccc3c(c2)CCOC3)cc1.
What is the InChIKey of 3-[5-[4-(3,4-dihydro-1H-isochromen-6-yl)phenyl]-4-methyl-1,3-oxazol-2-yl]propanoic acid?
The InChIKey is XQZRFZWJZBWLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-14-22(27-20(23-14)8-9-21(24)25)16-4-2-15(3-5-16)17-6-7-19-13-26-11-10-18(19)12-17/h2-7,12H,8-11,13H2,1H3,(H,24,25).
What are the key properties of 3-[5-[4-(3,4-dihydro-1H-isochromen-6-yl)phenyl]-4-methyl-1,3-oxazol-2-yl]propanoic acid?
3-[5-[4-(3,4-dihydro-1H-isochromen-6-yl)phenyl]-4-methyl-1,3-oxazol-2-yl]propanoic acid has a molecular weight of 363.41 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(3,4-dihydro-1H-isochromen-6-yl)phenyl]-4-methyl-1,3-oxazol-2-yl]propanoic acid is sourced from PubChem (CID 167972672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).