ethyl 2-[(3E)-6-fluoro-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methylidene]inden-1-yl]-2-methylpropanoate

C26H24FNO3 — CID 70694893

IUPACethyl 2-[(3E)-6-fluoro-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methylidene]inden-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1=C/C(=C\c2cc(-c3ccc(C)cc3)on2)c2ccc(F)cc21
InChIInChI=1S/C26H24FNO3/c1-5-30-25(29)26(3,4)23-13-18(21-11-10-19(27)14-22(21)23)12-20-15-24(31-28-20)17-8-6-16(2)7-9-17/h6-15H,5H2,1-4H3/b18-12+
InChIKeyNYRXORVSSBBHEJ-LDADJPATSA-N
MW417.48 g/mol
LogP6.32
Rot. Bonds5

About ethyl 2-[(3E)-6-fluoro-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methylidene]inden-1-yl]-2-methylpropanoate

ethyl 2-[(3E)-6-fluoro-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methylidene]inden-1-yl]-2-methylpropanoate (PubChem CID 70694893) has the molecular formula C26H24FNO3 and a molecular weight of 417.48 g/mol. Its IUPAC name is ethyl 2-[(3E)-6-fluoro-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methylidene]inden-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(3E)-6-fluoro-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methylidene]inden-1-yl]-2-methylpropanoate
PubChem CID70694893
Molecular FormulaC26H24FNO3
Molecular Weight417.48 g/mol
Exact Mass417.17
IUPAC Nameethyl 2-[(3E)-6-fluoro-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methylidene]inden-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1=C/C(=C\c2cc(-c3ccc(C)cc3)on2)c2ccc(F)cc21
InChIInChI=1S/C26H24FNO3/c1-5-30-25(29)26(3,4)23-13-18(21-11-10-19(27)14-22(21)23)12-20-15-24(31-28-20)17-8-6-16(2)7-9-17/h6-15H,5H2,1-4H3/b18-12+
InChIKeyNYRXORVSSBBHEJ-LDADJPATSA-N
XLogP6.32
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3E)-6-fluoro-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methylidene]inden-1-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[(3E)-6-fluoro-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methylidene]inden-1-yl]-2-methylpropanoate (CID 70694893) is ethyl 2-[(3E)-6-fluoro-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methylidene]inden-1-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(3E)-6-fluoro-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methylidene]inden-1-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(3E)-6-fluoro-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methylidene]inden-1-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)C1=C/C(=C\c2cc(-c3ccc(C)cc3)on2)c2ccc(F)cc21.
What is the InChIKey of ethyl 2-[(3E)-6-fluoro-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methylidene]inden-1-yl]-2-methylpropanoate?
The InChIKey is NYRXORVSSBBHEJ-LDADJPATSA-N. The full InChI is InChI=1S/C26H24FNO3/c1-5-30-25(29)26(3,4)23-13-18(21-11-10-19(27)14-22(21)23)12-20-15-24(31-28-20)17-8-6-16(2)7-9-17/h6-15H,5H2,1-4H3/b18-12+.
What are the key properties of ethyl 2-[(3E)-6-fluoro-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methylidene]inden-1-yl]-2-methylpropanoate?
ethyl 2-[(3E)-6-fluoro-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methylidene]inden-1-yl]-2-methylpropanoate has a molecular weight of 417.48 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3E)-6-fluoro-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methylidene]inden-1-yl]-2-methylpropanoate is sourced from PubChem (CID 70694893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).