(4E)-2-[(4-chlorophenyl)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-1,3-oxazol-5-one

C20H16ClNO4 — CID 108936986

IUPAC(4E)-2-[(4-chlorophenyl)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-1,3-oxazol-5-one
SMILESO=C1OC(Cc2ccc(Cl)cc2)=N/C1=C/c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H16ClNO4/c21-15-5-2-13(3-6-15)12-19-22-16(20(23)26-19)10-14-4-7-17-18(11-14)25-9-1-8-24-17/h2-7,10-11H,1,8-9,12H2/b16-10+
InChIKeyGPHLIFAPIFXQPH-MHWRWJLKSA-N
MW369.80 g/mol
LogP4.04
Rot. Bonds3

About (4E)-2-[(4-chlorophenyl)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-1,3-oxazol-5-one

(4E)-2-[(4-chlorophenyl)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 108936986) has the molecular formula C20H16ClNO4 and a molecular weight of 369.80 g/mol. Its IUPAC name is (4E)-2-[(4-chlorophenyl)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-[(4-chlorophenyl)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-1,3-oxazol-5-one
PubChem CID108936986
Molecular FormulaC20H16ClNO4
Molecular Weight369.80 g/mol
Exact Mass369.08
IUPAC Name(4E)-2-[(4-chlorophenyl)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-1,3-oxazol-5-one
SMILESO=C1OC(Cc2ccc(Cl)cc2)=N/C1=C/c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H16ClNO4/c21-15-5-2-13(3-6-15)12-19-22-16(20(23)26-19)10-14-4-7-17-18(11-14)25-9-1-8-24-17/h2-7,10-11H,1,8-9,12H2/b16-10+
InChIKeyGPHLIFAPIFXQPH-MHWRWJLKSA-N
XLogP4.04
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
CID 108936985
(4E)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
CID 108936607
(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-thiophen-2-yl-1,3-oxazol-5-one
CID 108936962
(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one
CID 108936982
(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 740133
(4Z)-2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
CID 7779189
(4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
CID 108937130
(4E)-2-[(4-chlorophenyl)methyl]-4-[(5-ethyl-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937658
(4E)-2-benzyl-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108936056
(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one
CID 108936606
3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 2776388
(4E)-4-[(3-chlorophenyl)methylidene]-2-ethyl-1,3-oxazol-5-one
CID 108936344

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[(4-chlorophenyl)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-[(4-chlorophenyl)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-1,3-oxazol-5-one (CID 108936986) is (4E)-2-[(4-chlorophenyl)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-[(4-chlorophenyl)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-[(4-chlorophenyl)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-1,3-oxazol-5-one is O=C1OC(Cc2ccc(Cl)cc2)=N/C1=C/c1ccc2c(c1)OCCCO2.
What is the InChIKey of (4E)-2-[(4-chlorophenyl)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is GPHLIFAPIFXQPH-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H16ClNO4/c21-15-5-2-13(3-6-15)12-19-22-16(20(23)26-19)10-14-4-7-17-18(11-14)25-9-1-8-24-17/h2-7,10-11H,1,8-9,12H2/b16-10+.
What are the key properties of (4E)-2-[(4-chlorophenyl)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-1,3-oxazol-5-one?
(4E)-2-[(4-chlorophenyl)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 369.80 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[(4-chlorophenyl)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 108936986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).