(4Z)-4-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one

C21H14FNO2 — CID 155424538

IUPAC(4Z)-4-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc3ccccc3c2)=N/C1=C\C1=CC=C(F)CC=C1
InChIInChI=1S/C21H14FNO2/c22-18-7-3-4-14(8-11-18)12-19-21(24)25-20(23-19)17-10-9-15-5-1-2-6-16(15)13-17/h1-6,8-13H,7H2/b19-12-
InChIKeyYYTJCLPCJIROBO-UNOMPAQXSA-N
MW331.35 g/mol
LogP4.77
Rot. Bonds2

About (4Z)-4-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one

(4Z)-4-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one (PubChem CID 155424538) has the molecular formula C21H14FNO2 and a molecular weight of 331.35 g/mol. Its IUPAC name is (4Z)-4-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
PubChem CID155424538
Molecular FormulaC21H14FNO2
Molecular Weight331.35 g/mol
Exact Mass331.10
IUPAC Name(4Z)-4-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc3ccccc3c2)=N/C1=C\C1=CC=C(F)CC=C1
InChIInChI=1S/C21H14FNO2/c22-18-7-3-4-14(8-11-18)12-19-21(24)25-20(23-19)17-10-9-15-5-1-2-6-16(15)13-17/h1-6,8-13H,7H2/b19-12-
InChIKeyYYTJCLPCJIROBO-UNOMPAQXSA-N
XLogP4.77
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one (CID 155424538) is (4Z)-4-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one is O=C1OC(c2ccc3ccccc3c2)=N/C1=C\C1=CC=C(F)CC=C1.
What is the InChIKey of (4Z)-4-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?
The InChIKey is YYTJCLPCJIROBO-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H14FNO2/c22-18-7-3-4-14(8-11-18)12-19-21(24)25-20(23-19)17-10-9-15-5-1-2-6-16(15)13-17/h1-6,8-13H,7H2/b19-12-.
What are the key properties of (4Z)-4-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?
(4Z)-4-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one has a molecular weight of 331.35 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 155424538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).