(4E)-2-(3-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1,3-oxazol-5-one

C19H14FNO3 — CID 6003221

IUPAC(4E)-2-(3-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1,3-oxazol-5-one
SMILESCC1Cc2cc(/C=C3/N=C(c4cccc(F)c4)OC3=O)ccc2O1
InChIInChI=1S/C19H14FNO3/c1-11-7-14-8-12(5-6-17(14)23-11)9-16-19(22)24-18(21-16)13-3-2-4-15(20)10-13/h2-6,8-11H,7H2,1H3/b16-9+
InChIKeyZHTXXIWYVPNSOH-CXUHLZMHSA-N
MW323.32 g/mol
LogP3.49
Rot. Bonds2

About (4E)-2-(3-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1,3-oxazol-5-one

(4E)-2-(3-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 6003221) has the molecular formula C19H14FNO3 and a molecular weight of 323.32 g/mol. Its IUPAC name is (4E)-2-(3-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(3-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1,3-oxazol-5-one
PubChem CID6003221
Molecular FormulaC19H14FNO3
Molecular Weight323.32 g/mol
Exact Mass323.10
IUPAC Name(4E)-2-(3-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1,3-oxazol-5-one
SMILESCC1Cc2cc(/C=C3/N=C(c4cccc(F)c4)OC3=O)ccc2O1
InChIInChI=1S/C19H14FNO3/c1-11-7-14-8-12(5-6-17(14)23-11)9-16-19(22)24-18(21-16)13-3-2-4-15(20)10-13/h2-6,8-11H,7H2,1H3/b16-9+
InChIKeyZHTXXIWYVPNSOH-CXUHLZMHSA-N
XLogP3.49
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-(2-chlorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1,3-oxazol-5-one
CID 5293296
(4E)-2-(2-chlorophenyl)-4-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1,3-oxazol-5-one
CID 709616
(4Z)-4-[(3,4-difluorophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 17487527
4-[(4-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 740147
4-[(3,4-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 3106048
(4E)-4-[(3-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2203830
4-[(3-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2844347
4-[(3,5-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2875250
4-[(3-ethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2875487
4-[(3-fluorophenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 794034
(4Z)-2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 5399623
(4E)-2-(3-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1274161

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(3-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1,3-oxazol-5-one (CID 6003221) is (4E)-2-(3-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(3-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(3-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1,3-oxazol-5-one is CC1Cc2cc(/C=C3/N=C(c4cccc(F)c4)OC3=O)ccc2O1.
What is the InChIKey of (4E)-2-(3-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is ZHTXXIWYVPNSOH-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H14FNO3/c1-11-7-14-8-12(5-6-17(14)23-11)9-16-19(22)24-18(21-16)13-3-2-4-15(20)10-13/h2-6,8-11H,7H2,1H3/b16-9+.
What are the key properties of (4E)-2-(3-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(3-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 323.32 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6003221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).