2-[2-methyl-4-[(E)-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-C-propylcarbonimidoyl]phenoxy]acetic acid

C24H26N2O5 — CID 53316541

IUPAC2-[2-methyl-4-[(E)-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-C-propylcarbonimidoyl]phenoxy]acetic acid
SMILESCCC/C(=N\OCc1nc(-c2ccccc2)oc1C)c1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C24H26N2O5/c1-4-8-20(19-11-12-22(16(2)13-19)29-15-23(27)28)26-30-14-21-17(3)31-24(25-21)18-9-6-5-7-10-18/h5-7,9-13H,4,8,14-15H2,1-3H3,(H,27,28)/b26-20+
InChIKeyWLJJJNYLNWNUFT-LHLOQNFPSA-N
MW422.48 g/mol
LogP5.14
Rot. Bonds10

About 2-[2-methyl-4-[(E)-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-C-propylcarbonimidoyl]phenoxy]acetic acid

2-[2-methyl-4-[(E)-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-C-propylcarbonimidoyl]phenoxy]acetic acid (PubChem CID 53316541) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-[2-methyl-4-[(E)-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-C-propylcarbonimidoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[(E)-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-C-propylcarbonimidoyl]phenoxy]acetic acid
PubChem CID53316541
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name2-[2-methyl-4-[(E)-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-C-propylcarbonimidoyl]phenoxy]acetic acid
SMILESCCC/C(=N\OCc1nc(-c2ccccc2)oc1C)c1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C24H26N2O5/c1-4-8-20(19-11-12-22(16(2)13-19)29-15-23(27)28)26-30-14-21-17(3)31-24(25-21)18-9-6-5-7-10-18/h5-7,9-13H,4,8,14-15H2,1-3H3,(H,27,28)/b26-20+
InChIKeyWLJJJNYLNWNUFT-LHLOQNFPSA-N
XLogP5.14
TPSA94.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[(E)-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-C-propylcarbonimidoyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[(E)-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-C-propylcarbonimidoyl]phenoxy]acetic acid (CID 53316541) is 2-[2-methyl-4-[(E)-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-C-propylcarbonimidoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[(E)-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-C-propylcarbonimidoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[(E)-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-C-propylcarbonimidoyl]phenoxy]acetic acid is CCC/C(=N\OCc1nc(-c2ccccc2)oc1C)c1ccc(OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[2-methyl-4-[(E)-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-C-propylcarbonimidoyl]phenoxy]acetic acid?
The InChIKey is WLJJJNYLNWNUFT-LHLOQNFPSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-4-8-20(19-11-12-22(16(2)13-19)29-15-23(27)28)26-30-14-21-17(3)31-24(25-21)18-9-6-5-7-10-18/h5-7,9-13H,4,8,14-15H2,1-3H3,(H,27,28)/b26-20+.
What are the key properties of 2-[2-methyl-4-[(E)-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-C-propylcarbonimidoyl]phenoxy]acetic acid?
2-[2-methyl-4-[(E)-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-C-propylcarbonimidoyl]phenoxy]acetic acid has a molecular weight of 422.48 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[(E)-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-C-propylcarbonimidoyl]phenoxy]acetic acid is sourced from PubChem (CID 53316541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).