(E)-3-(2,4-dimethoxyphenyl)-N-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]-2-pyridinyl]prop-2-enamide

C28H26FN3O4 — CID 44597225

IUPAC(E)-3-(2,4-dimethoxyphenyl)-N-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]-2-pyridinyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cc(-c3c(-c4ccc(F)cc4)noc3C(C)C)ccn2)c(OC)c1
InChIInChI=1S/C28H26FN3O4/c1-17(2)28-26(27(32-36-28)19-5-9-21(29)10-6-19)20-13-14-30-24(15-20)31-25(33)12-8-18-7-11-22(34-3)16-23(18)35-4/h5-17H,1-4H3,(H,30,31,33)/b12-8+
InChIKeyHSYSAQACEYOOEZ-XYOKQWHBSA-N
MW487.53 g/mol
LogP6.34
Rot. Bonds8

About (E)-3-(2,4-dimethoxyphenyl)-N-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]-2-pyridinyl]prop-2-enamide

(E)-3-(2,4-dimethoxyphenyl)-N-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]-2-pyridinyl]prop-2-enamide (PubChem CID 44597225) has the molecular formula C28H26FN3O4 and a molecular weight of 487.53 g/mol. Its IUPAC name is (E)-3-(2,4-dimethoxyphenyl)-N-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]-2-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dimethoxyphenyl)-N-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]-2-pyridinyl]prop-2-enamide
PubChem CID44597225
Molecular FormulaC28H26FN3O4
Molecular Weight487.53 g/mol
Exact Mass487.19
IUPAC Name(E)-3-(2,4-dimethoxyphenyl)-N-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]-2-pyridinyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cc(-c3c(-c4ccc(F)cc4)noc3C(C)C)ccn2)c(OC)c1
InChIInChI=1S/C28H26FN3O4/c1-17(2)28-26(27(32-36-28)19-5-9-21(29)10-6-19)20-13-14-30-24(15-20)31-25(33)12-8-18-7-11-22(34-3)16-23(18)35-4/h5-17H,1-4H3,(H,30,31,33)/b12-8+
InChIKeyHSYSAQACEYOOEZ-XYOKQWHBSA-N
XLogP6.34
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (E)-3-(2,4-dimethoxyphenyl)-N-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]-2-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dimethoxyphenyl)-N-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]-2-pyridinyl]prop-2-enamide (CID 44597225) is (E)-3-(2,4-dimethoxyphenyl)-N-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dimethoxyphenyl)-N-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]-2-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dimethoxyphenyl)-N-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]-2-pyridinyl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cc(-c3c(-c4ccc(F)cc4)noc3C(C)C)ccn2)c(OC)c1.
What is the InChIKey of (E)-3-(2,4-dimethoxyphenyl)-N-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]-2-pyridinyl]prop-2-enamide?
The InChIKey is HSYSAQACEYOOEZ-XYOKQWHBSA-N. The full InChI is InChI=1S/C28H26FN3O4/c1-17(2)28-26(27(32-36-28)19-5-9-21(29)10-6-19)20-13-14-30-24(15-20)31-25(33)12-8-18-7-11-22(34-3)16-23(18)35-4/h5-17H,1-4H3,(H,30,31,33)/b12-8+.
What are the key properties of (E)-3-(2,4-dimethoxyphenyl)-N-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]-2-pyridinyl]prop-2-enamide?
(E)-3-(2,4-dimethoxyphenyl)-N-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]-2-pyridinyl]prop-2-enamide has a molecular weight of 487.53 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethoxyphenyl)-N-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 44597225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).