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

C34H32N2O5 — CID 22087586

IUPAC2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]acetic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C34H32N2O5/c1-25-32(35-34(40-25)28-8-4-2-5-9-28)20-21-39-29-16-12-26(13-17-29)22-36(24-33(37)38)23-27-14-18-31(19-15-27)41-30-10-6-3-7-11-30/h2-19H,20-24H2,1H3,(H,37,38)
InChIKeyHJUKWDHJEFRHJW-UHFFFAOYSA-N
MW548.64 g/mol
LogP7.15
Rot. Bonds13

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

2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]acetic acid (PubChem CID 22087586) has the molecular formula C34H32N2O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]acetic acid
PubChem CID22087586
Molecular FormulaC34H32N2O5
Molecular Weight548.64 g/mol
Exact Mass548.23
IUPAC Name2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]acetic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C34H32N2O5/c1-25-32(35-34(40-25)28-8-4-2-5-9-28)20-21-39-29-16-12-26(13-17-29)22-36(24-33(37)38)23-27-14-18-31(19-15-27)41-30-10-6-3-7-11-30/h2-19H,20-24H2,1H3,(H,37,38)
InChIKeyHJUKWDHJEFRHJW-UHFFFAOYSA-N
XLogP7.15
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]acetic acid (CID 22087586) is 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]acetic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]acetic acid?
The InChIKey is HJUKWDHJEFRHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O5/c1-25-32(35-34(40-25)28-8-4-2-5-9-28)20-21-39-29-16-12-26(13-17-29)22-36(24-33(37)38)23-27-14-18-31(19-15-27)41-30-10-6-3-7-11-30/h2-19H,20-24H2,1H3,(H,37,38).
What are the key properties of 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]acetic acid?
2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]acetic acid has a molecular weight of 548.64 g/mol, XLogP of 7.15, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 22087586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).