2-[3-[(Z)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-(methylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid

C28H24N2O5 — CID 67855361

IUPAC2-[3-[(Z)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-(methylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid
SMILESCNC(=O)/C(=C\c1cccc(OC(C)C(=O)O)c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C28H24N2O5/c1-18(28(32)33)34-22-15-9-10-19(16-22)17-23(26(31)29-2)27-30-24(20-11-5-3-6-12-20)25(35-27)21-13-7-4-8-14-21/h3-18H,1-2H3,(H,29,31)(H,32,33)/b23-17+
InChIKeyPOPIMUZPMGYSSX-HAVVHWLPSA-N
MW468.51 g/mol
LogP5.15
Rot. Bonds8

About 2-[3-[(Z)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-(methylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid

2-[3-[(Z)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-(methylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid (PubChem CID 67855361) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-[3-[(Z)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-(methylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[(Z)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-(methylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid
PubChem CID67855361
Molecular FormulaC28H24N2O5
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC Name2-[3-[(Z)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-(methylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid
SMILESCNC(=O)/C(=C\c1cccc(OC(C)C(=O)O)c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C28H24N2O5/c1-18(28(32)33)34-22-15-9-10-19(16-22)17-23(26(31)29-2)27-30-24(20-11-5-3-6-12-20)25(35-27)21-13-7-4-8-14-21/h3-18H,1-2H3,(H,29,31)(H,32,33)/b23-17+
InChIKeyPOPIMUZPMGYSSX-HAVVHWLPSA-N
XLogP5.15
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-(methylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid?
The IUPAC name of 2-[3-[(Z)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-(methylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid (CID 67855361) is 2-[3-[(Z)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-(methylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[(Z)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-(methylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[3-[(Z)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-(methylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid is CNC(=O)/C(=C\c1cccc(OC(C)C(=O)O)c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1.
What is the InChIKey of 2-[3-[(Z)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-(methylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid?
The InChIKey is POPIMUZPMGYSSX-HAVVHWLPSA-N. The full InChI is InChI=1S/C28H24N2O5/c1-18(28(32)33)34-22-15-9-10-19(16-22)17-23(26(31)29-2)27-30-24(20-11-5-3-6-12-20)25(35-27)21-13-7-4-8-14-21/h3-18H,1-2H3,(H,29,31)(H,32,33)/b23-17+.
What are the key properties of 2-[3-[(Z)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-(methylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid?
2-[3-[(Z)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-(methylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid has a molecular weight of 468.51 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-(methylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid is sourced from PubChem (CID 67855361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).