(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one

C21H19NO6 — CID 108936982

IUPAC(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1cccc(OC)c1C1=N/C(=C/c2ccc3c(c2)OCCCO3)C(=O)O1
InChIInChI=1S/C21H19NO6/c1-24-16-5-3-6-17(25-2)19(16)20-22-14(21(23)28-20)11-13-7-8-15-18(12-13)27-10-4-9-26-15/h3,5-8,11-12H,4,9-10H2,1-2H3/b14-11+
InChIKeyLTZXUNUNRNTLNX-SDNWHVSQSA-N
MW381.38 g/mol
LogP3.21
Rot. Bonds4

About (4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one

(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one (PubChem CID 108936982) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is (4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one
PubChem CID108936982
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1cccc(OC)c1C1=N/C(=C/c2ccc3c(c2)OCCCO3)C(=O)O1
InChIInChI=1S/C21H19NO6/c1-24-16-5-3-6-17(25-2)19(16)20-22-14(21(23)28-20)11-13-7-8-15-18(12-13)27-10-4-9-26-15/h3,5-8,11-12H,4,9-10H2,1-2H3/b14-11+
InChIKeyLTZXUNUNRNTLNX-SDNWHVSQSA-N
XLogP3.21
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one
CID 108936606
(4E)-2-(2,6-dimethoxyphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108936088
(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-thiophen-2-yl-1,3-oxazol-5-one
CID 108936962
4-(1,3-benzodioxol-5-ylmethylidene)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one
CID 5145611
(4Z)-2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
CID 7779189
(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one
CID 17493413
2-(1,3-benzodioxol-5-yl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one
CID 73394467
(4Z)-2-(3,4-diethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
CID 2694656
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 6090207
4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one
CID 4262125
N-[4-[(4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 24508813
(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
CID 108936985

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one (CID 108936982) is (4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one is COc1cccc(OC)c1C1=N/C(=C/c2ccc3c(c2)OCCCO3)C(=O)O1.
What is the InChIKey of (4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one?
The InChIKey is LTZXUNUNRNTLNX-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H19NO6/c1-24-16-5-3-6-17(25-2)19(16)20-22-14(21(23)28-20)11-13-7-8-15-18(12-13)27-10-4-9-26-15/h3,5-8,11-12H,4,9-10H2,1-2H3/b14-11+.
What are the key properties of (4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one?
(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 381.38 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 108936982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).