2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-propoxycarbonylamino]acetic acid

C24H25ClN2O6 — CID 46196687

IUPAC2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-propoxycarbonylamino]acetic acid
SMILESCCCOC(=O)N(CC(=O)O)Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1
InChIInChI=1S/C24H25ClN2O6/c1-3-11-31-24(30)27(14-22(28)29)13-17-5-4-6-20(12-17)32-15-21-16(2)33-23(26-21)18-7-9-19(25)10-8-18/h4-10,12H,3,11,13-15H2,1-2H3,(H,28,29)
InChIKeyGAVIDKXVNZRKJH-UHFFFAOYSA-N
MW472.93 g/mol
LogP5.32
Rot. Bonds10

About 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-propoxycarbonylamino]acetic acid

2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-propoxycarbonylamino]acetic acid (PubChem CID 46196687) has the molecular formula C24H25ClN2O6 and a molecular weight of 472.93 g/mol. Its IUPAC name is 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-propoxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-propoxycarbonylamino]acetic acid
PubChem CID46196687
Molecular FormulaC24H25ClN2O6
Molecular Weight472.93 g/mol
Exact Mass472.14
IUPAC Name2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-propoxycarbonylamino]acetic acid
SMILESCCCOC(=O)N(CC(=O)O)Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1
InChIInChI=1S/C24H25ClN2O6/c1-3-11-31-24(30)27(14-22(28)29)13-17-5-4-6-20(12-17)32-15-21-16(2)33-23(26-21)18-7-9-19(25)10-8-18/h4-10,12H,3,11,13-15H2,1-2H3,(H,28,29)
InChIKeyGAVIDKXVNZRKJH-UHFFFAOYSA-N
XLogP5.32
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.93
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-propoxycarbonylamino]acetic acid?
The IUPAC name of 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-propoxycarbonylamino]acetic acid (CID 46196687) is 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-propoxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-propoxycarbonylamino]acetic acid?
The canonical SMILES for 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-propoxycarbonylamino]acetic acid is CCCOC(=O)N(CC(=O)O)Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1.
What is the InChIKey of 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-propoxycarbonylamino]acetic acid?
The InChIKey is GAVIDKXVNZRKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O6/c1-3-11-31-24(30)27(14-22(28)29)13-17-5-4-6-20(12-17)32-15-21-16(2)33-23(26-21)18-7-9-19(25)10-8-18/h4-10,12H,3,11,13-15H2,1-2H3,(H,28,29).
What are the key properties of 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-propoxycarbonylamino]acetic acid?
2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-propoxycarbonylamino]acetic acid has a molecular weight of 472.93 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-propoxycarbonylamino]acetic acid is sourced from PubChem (CID 46196687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).