2-[2-(benzylcarbamoyloxymethyl)-4-[2-[2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid

C31H32N2O7 — CID 69231457

IUPAC2-[2-(benzylcarbamoyloxymethyl)-4-[2-[2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid
SMILESCc1cccc(-c2nc(CCOc3ccc(OC(C)(C)C(=O)O)c(COC(=O)NCc4ccccc4)c3)co2)c1
InChIInChI=1S/C31H32N2O7/c1-21-8-7-11-23(16-21)28-33-25(20-38-28)14-15-37-26-12-13-27(40-31(2,3)29(34)35)24(17-26)19-39-30(36)32-18-22-9-5-4-6-10-22/h4-13,16-17,20H,14-15,18-19H2,1-3H3,(H,32,36)(H,34,35)
InChIKeyVJRYUHNYVONWBW-UHFFFAOYSA-N
MW544.60 g/mol
LogP5.94
Rot. Bonds12

About 2-[2-(benzylcarbamoyloxymethyl)-4-[2-[2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid

2-[2-(benzylcarbamoyloxymethyl)-4-[2-[2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 69231457) has the molecular formula C31H32N2O7 and a molecular weight of 544.60 g/mol. Its IUPAC name is 2-[2-(benzylcarbamoyloxymethyl)-4-[2-[2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-(benzylcarbamoyloxymethyl)-4-[2-[2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid
PubChem CID69231457
Molecular FormulaC31H32N2O7
Molecular Weight544.60 g/mol
Exact Mass544.22
IUPAC Name2-[2-(benzylcarbamoyloxymethyl)-4-[2-[2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid
SMILESCc1cccc(-c2nc(CCOc3ccc(OC(C)(C)C(=O)O)c(COC(=O)NCc4ccccc4)c3)co2)c1
InChIInChI=1S/C31H32N2O7/c1-21-8-7-11-23(16-21)28-33-25(20-38-28)14-15-37-26-12-13-27(40-31(2,3)29(34)35)24(17-26)19-39-30(36)32-18-22-9-5-4-6-10-22/h4-13,16-17,20H,14-15,18-19H2,1-3H3,(H,32,36)(H,34,35)
InChIKeyVJRYUHNYVONWBW-UHFFFAOYSA-N
XLogP5.94
TPSA120.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzylcarbamoyloxymethyl)-4-[2-[2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2-(benzylcarbamoyloxymethyl)-4-[2-[2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid (CID 69231457) is 2-[2-(benzylcarbamoyloxymethyl)-4-[2-[2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-(benzylcarbamoyloxymethyl)-4-[2-[2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-(benzylcarbamoyloxymethyl)-4-[2-[2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid is Cc1cccc(-c2nc(CCOc3ccc(OC(C)(C)C(=O)O)c(COC(=O)NCc4ccccc4)c3)co2)c1.
What is the InChIKey of 2-[2-(benzylcarbamoyloxymethyl)-4-[2-[2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid?
The InChIKey is VJRYUHNYVONWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O7/c1-21-8-7-11-23(16-21)28-33-25(20-38-28)14-15-37-26-12-13-27(40-31(2,3)29(34)35)24(17-26)19-39-30(36)32-18-22-9-5-4-6-10-22/h4-13,16-17,20H,14-15,18-19H2,1-3H3,(H,32,36)(H,34,35).
What are the key properties of 2-[2-(benzylcarbamoyloxymethyl)-4-[2-[2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid?
2-[2-(benzylcarbamoyloxymethyl)-4-[2-[2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 544.60 g/mol, XLogP of 5.94, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzylcarbamoyloxymethyl)-4-[2-[2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 69231457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).