2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde

C21H14F3NO3 — CID 10667776

IUPAC2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde
SMILESCc1oc(-c2ccc(C(F)(F)F)cc2)nc1Cc1cc2cc(C=O)ccc2o1
InChIInChI=1S/C21H14F3NO3/c1-12-18(10-17-9-15-8-13(11-26)2-7-19(15)28-17)25-20(27-12)14-3-5-16(6-4-14)21(22,23)24/h2-9,11H,10H2,1H3
InChIKeyNOGFKWYZFREUAL-UHFFFAOYSA-N
MW385.34 g/mol
LogP5.82
Rot. Bonds4

About 2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde

2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde (PubChem CID 10667776) has the molecular formula C21H14F3NO3 and a molecular weight of 385.34 g/mol. Its IUPAC name is 2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde.

Molecular Properties

Compound Name2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde
PubChem CID10667776
Molecular FormulaC21H14F3NO3
Molecular Weight385.34 g/mol
Exact Mass385.09
IUPAC Name2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde
SMILESCc1oc(-c2ccc(C(F)(F)F)cc2)nc1Cc1cc2cc(C=O)ccc2o1
InChIInChI=1S/C21H14F3NO3/c1-12-18(10-17-9-15-8-13(11-26)2-7-19(15)28-17)25-20(27-12)14-3-5-16(6-4-14)21(22,23)24/h2-9,11H,10H2,1H3
InChIKeyNOGFKWYZFREUAL-UHFFFAOYSA-N
XLogP5.82
TPSA56.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.34
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde
CID 10758885
2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde
CID 145125429
3-methoxy-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde
CID 141069615
5-methyl-4-[(4-phenylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 175236922
ethyl (Z)-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]but-2-enoate
CID 67619983
2-propyl-1-benzofuran-5-carbaldehyde
CID 139928925
4-[[5-[2,2-bis(prop-2-enoxy)ethyl]-1-benzofuran-2-yl]methyl]-5-methyl-2-phenyl-1,3-oxazole
CID 10836339
4-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzaldehyde
CID 21082219
ethyl 2-bromo-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]propanoate
CID 10671958
3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzaldehyde
CID 21105734
4-(2-benzyl-1-benzofuran-5-yl)-3-fluorobenzaldehyde
CID 58415370
1-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]ethanone
CID 10595616

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde?
The IUPAC name of 2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde (CID 10667776) is 2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde.
What is the SMILES notation for 2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde?
The canonical SMILES for 2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde is Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1Cc1cc2cc(C=O)ccc2o1.
What is the InChIKey of 2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde?
The InChIKey is NOGFKWYZFREUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3NO3/c1-12-18(10-17-9-15-8-13(11-26)2-7-19(15)28-17)25-20(27-12)14-3-5-16(6-4-14)21(22,23)24/h2-9,11H,10H2,1H3.
What are the key properties of 2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde?
2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde has a molecular weight of 385.34 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde is sourced from PubChem (CID 10667776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).