[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-formylbenzoate

C19H16O6 — CID 9019718

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C19H16O6/c20-11-13-2-4-14(5-3-13)19(22)25-12-16(21)15-6-7-17-18(10-15)24-9-1-8-23-17/h2-7,10-11H,1,8-9,12H2
InChIKeyVXFYZMXSNPZMRM-UHFFFAOYSA-N
MW340.33 g/mol
LogP2.70
Rot. Bonds5

About [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-formylbenzoate

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-formylbenzoate (PubChem CID 9019718) has the molecular formula C19H16O6 and a molecular weight of 340.33 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-formylbenzoate
PubChem CID9019718
Molecular FormulaC19H16O6
Molecular Weight340.33 g/mol
Exact Mass340.09
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C19H16O6/c20-11-13-2-4-14(5-3-13)19(22)25-12-16(21)15-6-7-17-18(10-15)24-9-1-8-23-17/h2-7,10-11H,1,8-9,12H2
InChIKeyVXFYZMXSNPZMRM-UHFFFAOYSA-N
XLogP2.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200505
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluorobenzoate
CID 9198451
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387105
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203763
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034
[2-(3,4-difluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580054
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] pyrazine-2-carboxylate
CID 9196481
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339385
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841021
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16526011

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-formylbenzoate?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-formylbenzoate (CID 9019718) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-formylbenzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-formylbenzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-formylbenzoate is O=Cc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-formylbenzoate?
The InChIKey is VXFYZMXSNPZMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O6/c20-11-13-2-4-14(5-3-13)19(22)25-12-16(21)15-6-7-17-18(10-15)24-9-1-8-23-17/h2-7,10-11H,1,8-9,12H2.
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-formylbenzoate?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-formylbenzoate has a molecular weight of 340.33 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-formylbenzoate is sourced from PubChem (CID 9019718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).