(2Z,4E)-5-(methylamino)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]penta-2,4-dienal

C16H13F3N2O3 — CID 144580562

IUPAC(2Z,4E)-5-(methylamino)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]penta-2,4-dienal
SMILESCN/C=C(\C=C/C=O)c1cc(-c2ccc(OC(F)(F)F)cc2)no1
InChIInChI=1S/C16H13F3N2O3/c1-20-10-12(3-2-8-22)15-9-14(21-24-15)11-4-6-13(7-5-11)23-16(17,18)19/h2-10,20H,1H3/b3-2-,12-10+
InChIKeyYGLGAKSRWQCLGZ-QTXYNGLRSA-N
MW338.29 g/mol
LogP3.56
Rot. Bonds6

About (2Z,4E)-5-(methylamino)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]penta-2,4-dienal

(2Z,4E)-5-(methylamino)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]penta-2,4-dienal (PubChem CID 144580562) has the molecular formula C16H13F3N2O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is (2Z,4E)-5-(methylamino)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]penta-2,4-dienal.

Molecular Properties

Compound Name(2Z,4E)-5-(methylamino)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]penta-2,4-dienal
PubChem CID144580562
Molecular FormulaC16H13F3N2O3
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC Name(2Z,4E)-5-(methylamino)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]penta-2,4-dienal
SMILESCN/C=C(\C=C/C=O)c1cc(-c2ccc(OC(F)(F)F)cc2)no1
InChIInChI=1S/C16H13F3N2O3/c1-20-10-12(3-2-8-22)15-9-14(21-24-15)11-4-6-13(7-5-11)23-16(17,18)19/h2-10,20H,1H3/b3-2-,12-10+
InChIKeyYGLGAKSRWQCLGZ-QTXYNGLRSA-N
XLogP3.56
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxylate
CID 139453528
3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxamide
CID 46273326
3-methyl-2-[[3-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
CID 67353464
5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carbohydrazide
CID 86711960
methyl 3-(4-methylphenyl)-1,2-oxazole-5-carboxylate
CID 776547
methyl 2,6-bis[4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate
CID 134634051
(3-phenyl-1,2-oxazol-5-yl)-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 55646382
6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylic acid
CID 148732120
3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enal
CID 169460050
methyl 6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxylate
CID 167450862
3-[4-(1,1-difluoroethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117385137
(Z)-3-[4-(trifluoromethoxy)phenyl]prop-2-enal
CID 122129912

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-(methylamino)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]penta-2,4-dienal?
The IUPAC name of (2Z,4E)-5-(methylamino)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]penta-2,4-dienal (CID 144580562) is (2Z,4E)-5-(methylamino)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]penta-2,4-dienal.
What is the SMILES notation for (2Z,4E)-5-(methylamino)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]penta-2,4-dienal?
The canonical SMILES for (2Z,4E)-5-(methylamino)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]penta-2,4-dienal is CN/C=C(\C=C/C=O)c1cc(-c2ccc(OC(F)(F)F)cc2)no1.
What is the InChIKey of (2Z,4E)-5-(methylamino)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]penta-2,4-dienal?
The InChIKey is YGLGAKSRWQCLGZ-QTXYNGLRSA-N. The full InChI is InChI=1S/C16H13F3N2O3/c1-20-10-12(3-2-8-22)15-9-14(21-24-15)11-4-6-13(7-5-11)23-16(17,18)19/h2-10,20H,1H3/b3-2-,12-10+.
What are the key properties of (2Z,4E)-5-(methylamino)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]penta-2,4-dienal?
(2Z,4E)-5-(methylamino)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]penta-2,4-dienal has a molecular weight of 338.29 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(methylamino)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]penta-2,4-dienal is sourced from PubChem (CID 144580562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).