2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-phenoxyphenoxy)carbonylamino]acetic acid

C34H30N2O7 — CID 22087546

IUPAC2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-phenoxyphenoxy)carbonylamino]acetic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)C(=O)Oc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C34H30N2O7/c1-24-31(35-33(41-24)26-10-4-2-5-11-26)19-20-40-30-14-8-9-25(21-30)22-36(23-32(37)38)34(39)43-29-17-15-28(16-18-29)42-27-12-6-3-7-13-27/h2-18,21H,19-20,22-23H2,1H3,(H,37,38)
InChIKeyHQORCIWYEALSQF-UHFFFAOYSA-N
MW578.62 g/mol
LogP7.15
Rot. Bonds12

About 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-phenoxyphenoxy)carbonylamino]acetic acid

2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-phenoxyphenoxy)carbonylamino]acetic acid (PubChem CID 22087546) has the molecular formula C34H30N2O7 and a molecular weight of 578.62 g/mol. Its IUPAC name is 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-phenoxyphenoxy)carbonylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-phenoxyphenoxy)carbonylamino]acetic acid
PubChem CID22087546
Molecular FormulaC34H30N2O7
Molecular Weight578.62 g/mol
Exact Mass578.21
IUPAC Name2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-phenoxyphenoxy)carbonylamino]acetic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)C(=O)Oc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C34H30N2O7/c1-24-31(35-33(41-24)26-10-4-2-5-11-26)19-20-40-30-14-8-9-25(21-30)22-36(23-32(37)38)34(39)43-29-17-15-28(16-18-29)42-27-12-6-3-7-13-27/h2-18,21H,19-20,22-23H2,1H3,(H,37,38)
InChIKeyHQORCIWYEALSQF-UHFFFAOYSA-N
XLogP7.15
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.62
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-phenoxyphenoxy)carbonylamino]acetic acid?
The IUPAC name of 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-phenoxyphenoxy)carbonylamino]acetic acid (CID 22087546) is 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-phenoxyphenoxy)carbonylamino]acetic acid.
What is the SMILES notation for 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-phenoxyphenoxy)carbonylamino]acetic acid?
The canonical SMILES for 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-phenoxyphenoxy)carbonylamino]acetic acid is Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)C(=O)Oc2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-phenoxyphenoxy)carbonylamino]acetic acid?
The InChIKey is HQORCIWYEALSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O7/c1-24-31(35-33(41-24)26-10-4-2-5-11-26)19-20-40-30-14-8-9-25(21-30)22-36(23-32(37)38)34(39)43-29-17-15-28(16-18-29)42-27-12-6-3-7-13-27/h2-18,21H,19-20,22-23H2,1H3,(H,37,38).
What are the key properties of 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-phenoxyphenoxy)carbonylamino]acetic acid?
2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-phenoxyphenoxy)carbonylamino]acetic acid has a molecular weight of 578.62 g/mol, XLogP of 7.15, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-phenoxyphenoxy)carbonylamino]acetic acid is sourced from PubChem (CID 22087546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).