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

C19H17FO5 — CID 9387105

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCCCO3)cc1F
InChIInChI=1S/C19H17FO5/c1-12-3-4-14(9-15(12)20)19(22)25-11-16(21)13-5-6-17-18(10-13)24-8-2-7-23-17/h3-6,9-10H,2,7-8,11H2,1H3
InChIKeySVNMCRUYBWJOKD-UHFFFAOYSA-N
MW344.34 g/mol
LogP3.34
Rot. Bonds4

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

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate (PubChem CID 9387105) has the molecular formula C19H17FO5 and a molecular weight of 344.34 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate
PubChem CID9387105
Molecular FormulaC19H17FO5
Molecular Weight344.34 g/mol
Exact Mass344.11
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCCCO3)cc1F
InChIInChI=1S/C19H17FO5/c1-12-3-4-14(9-15(12)20)19(22)25-11-16(21)13-5-6-17-18(10-13)24-8-2-7-23-17/h3-6,9-10H,2,7-8,11H2,1H3
InChIKeySVNMCRUYBWJOKD-UHFFFAOYSA-N
XLogP3.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate with MolForge

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Related Compounds

[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] 3-fluorobenzoate
CID 9198451
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339385
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-fluoro-4-methylphenyl)methanone
CID 43337618
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
[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] 4-formylbenzoate
CID 9019718
[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] benzoate
CID 2868555
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034
[2-(2-fluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417661
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 55368032

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate (CID 9387105) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCCCO3)cc1F.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The InChIKey is SVNMCRUYBWJOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO5/c1-12-3-4-14(9-15(12)20)19(22)25-11-16(21)13-5-6-17-18(10-13)24-8-2-7-23-17/h3-6,9-10H,2,7-8,11H2,1H3.
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate has a molecular weight of 344.34 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 9387105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).