3-[2,3,6-trifluoro-5-methyl-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]prop-2-enal

C21H16F3NO3 — CID 173323908

IUPAC3-[2,3,6-trifluoro-5-methyl-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]prop-2-enal
SMILESCc1oc(-c2ccccc2)nc1COc1c(C)c(F)c(C=CC=O)c(F)c1F
InChIInChI=1S/C21H16F3NO3/c1-12-17(22)15(9-6-10-26)18(23)19(24)20(12)27-11-16-13(2)28-21(25-16)14-7-4-3-5-8-14/h3-10H,11H2,1-2H3
InChIKeyTUJUZEDWIMDBQL-UHFFFAOYSA-N
MW387.36 g/mol
LogP5.17
Rot. Bonds6

About 3-[2,3,6-trifluoro-5-methyl-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]prop-2-enal

3-[2,3,6-trifluoro-5-methyl-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]prop-2-enal (PubChem CID 173323908) has the molecular formula C21H16F3NO3 and a molecular weight of 387.36 g/mol. Its IUPAC name is 3-[2,3,6-trifluoro-5-methyl-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]prop-2-enal.

Molecular Properties

Compound Name3-[2,3,6-trifluoro-5-methyl-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]prop-2-enal
PubChem CID173323908
Molecular FormulaC21H16F3NO3
Molecular Weight387.36 g/mol
Exact Mass387.11
IUPAC Name3-[2,3,6-trifluoro-5-methyl-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]prop-2-enal
SMILESCc1oc(-c2ccccc2)nc1COc1c(C)c(F)c(C=CC=O)c(F)c1F
InChIInChI=1S/C21H16F3NO3/c1-12-17(22)15(9-6-10-26)18(23)19(24)20(12)27-11-16-13(2)28-21(25-16)14-7-4-3-5-8-14/h3-10H,11H2,1-2H3
InChIKeyTUJUZEDWIMDBQL-UHFFFAOYSA-N
XLogP5.17
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.36
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]prop-2-enal
CID 10980111
(E)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]phenyl]prop-2-enal
CID 19965609
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetaldehyde
CID 18984662
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-fluorobenzoate
CID 16588712
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-fluorobenzoate
CID 16588676
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl naphthalene-1-carboxylate
CID 16588864
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-methylbenzoate
CID 16588766
5-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]penta-2,4-dienenitrile
CID 85398671
(1R)-1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]ethanamine
CID 142052737
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-(4-fluorophenyl)acetate
CID 16588798
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanamine
CID 15616431
ethyl (2E,4E)-5-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]penta-2,4-dienoate
CID 86750133

Frequently Asked Questions

What is the IUPAC name of 3-[2,3,6-trifluoro-5-methyl-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]prop-2-enal?
The IUPAC name of 3-[2,3,6-trifluoro-5-methyl-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]prop-2-enal (CID 173323908) is 3-[2,3,6-trifluoro-5-methyl-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]prop-2-enal.
What is the SMILES notation for 3-[2,3,6-trifluoro-5-methyl-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]prop-2-enal?
The canonical SMILES for 3-[2,3,6-trifluoro-5-methyl-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]prop-2-enal is Cc1oc(-c2ccccc2)nc1COc1c(C)c(F)c(C=CC=O)c(F)c1F.
What is the InChIKey of 3-[2,3,6-trifluoro-5-methyl-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]prop-2-enal?
The InChIKey is TUJUZEDWIMDBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO3/c1-12-17(22)15(9-6-10-26)18(23)19(24)20(12)27-11-16-13(2)28-21(25-16)14-7-4-3-5-8-14/h3-10H,11H2,1-2H3.
What are the key properties of 3-[2,3,6-trifluoro-5-methyl-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]prop-2-enal?
3-[2,3,6-trifluoro-5-methyl-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]prop-2-enal has a molecular weight of 387.36 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3,6-trifluoro-5-methyl-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]prop-2-enal is sourced from PubChem (CID 173323908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).