(5E,6E)-5,6-di(ethylidene)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-4,7-dione

C18H12F3NO3 — CID 130314528

IUPAC(5E,6E)-5,6-di(ethylidene)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-4,7-dione
SMILESC/C=C1/C(=O)c2nc(-c3ccc(C(F)(F)F)cc3)oc2C(=O)/C1=C/C
InChIInChI=1S/C18H12F3NO3/c1-3-11-12(4-2)15(24)16-13(14(11)23)22-17(25-16)9-5-7-10(8-6-9)18(19,20)21/h3-8H,1-2H3/b11-3+,12-4+
InChIKeyCSEXJFNNTZTIMZ-HMMKTVFPSA-N
MW347.29 g/mol
LogP4.63
Rot. Bonds1

About (5E,6E)-5,6-di(ethylidene)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-4,7-dione

(5E,6E)-5,6-di(ethylidene)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-4,7-dione (PubChem CID 130314528) has the molecular formula C18H12F3NO3 and a molecular weight of 347.29 g/mol. Its IUPAC name is (5E,6E)-5,6-di(ethylidene)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-4,7-dione.

Molecular Properties

Compound Name(5E,6E)-5,6-di(ethylidene)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-4,7-dione
PubChem CID130314528
Molecular FormulaC18H12F3NO3
Molecular Weight347.29 g/mol
Exact Mass347.08
IUPAC Name(5E,6E)-5,6-di(ethylidene)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-4,7-dione
SMILESC/C=C1/C(=O)c2nc(-c3ccc(C(F)(F)F)cc3)oc2C(=O)/C1=C/C
InChIInChI=1S/C18H12F3NO3/c1-3-11-12(4-2)15(24)16-13(14(11)23)22-17(25-16)9-5-7-10(8-6-9)18(19,20)21/h3-8H,1-2H3/b11-3+,12-4+
InChIKeyCSEXJFNNTZTIMZ-HMMKTVFPSA-N
XLogP4.63
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5E,6E)-5,6-di(ethylidene)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-4,7-dione with MolForge

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Related Compounds

4-(4-bromophenyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 10691278
7-methyl-2-[4-(trifluoromethyl)phenyl]thieno[3,2-d][1,3]oxazin-4-one
CID 68833585
5-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbaldehyde
CID 175523601
2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde
CID 145125429
2-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 850834
2-methyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 57159559
ethyl 5-[4-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 166154766
5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid
CID 2782932
3-methoxy-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde
CID 141069615
2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]sulfanyl]phenyl]acetaldehyde
CID 89234939
2-methyl-7-[2-phenyl-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one
CID 171098835
6-chloro-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridine
CID 82337728

Frequently Asked Questions

What is the IUPAC name of (5E,6E)-5,6-di(ethylidene)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-4,7-dione?
The IUPAC name of (5E,6E)-5,6-di(ethylidene)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-4,7-dione (CID 130314528) is (5E,6E)-5,6-di(ethylidene)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-4,7-dione.
What is the SMILES notation for (5E,6E)-5,6-di(ethylidene)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-4,7-dione?
The canonical SMILES for (5E,6E)-5,6-di(ethylidene)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-4,7-dione is C/C=C1/C(=O)c2nc(-c3ccc(C(F)(F)F)cc3)oc2C(=O)/C1=C/C.
What is the InChIKey of (5E,6E)-5,6-di(ethylidene)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-4,7-dione?
The InChIKey is CSEXJFNNTZTIMZ-HMMKTVFPSA-N. The full InChI is InChI=1S/C18H12F3NO3/c1-3-11-12(4-2)15(24)16-13(14(11)23)22-17(25-16)9-5-7-10(8-6-9)18(19,20)21/h3-8H,1-2H3/b11-3+,12-4+.
What are the key properties of (5E,6E)-5,6-di(ethylidene)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-4,7-dione?
(5E,6E)-5,6-di(ethylidene)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-4,7-dione has a molecular weight of 347.29 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,6E)-5,6-di(ethylidene)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-4,7-dione is sourced from PubChem (CID 130314528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).