3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-fluorobut-2-enoic acid

C13H13FO4 — CID 79729459

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-fluorobut-2-enoic acid
SMILESCC(=C(F)C(=O)O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H13FO4/c1-8(12(14)13(15)16)9-3-4-10-11(7-9)18-6-2-5-17-10/h3-4,7H,2,5-6H2,1H3,(H,15,16)
InChIKeyAGMIUCZGTWEHHP-UHFFFAOYSA-N
MW252.24 g/mol
LogP2.63
Rot. Bonds2

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-fluorobut-2-enoic acid

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-fluorobut-2-enoic acid (PubChem CID 79729459) has the molecular formula C13H13FO4 and a molecular weight of 252.24 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-fluorobut-2-enoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-fluorobut-2-enoic acid
PubChem CID79729459
Molecular FormulaC13H13FO4
Molecular Weight252.24 g/mol
Exact Mass252.08
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-fluorobut-2-enoic acid
SMILESCC(=C(F)C(=O)O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H13FO4/c1-8(12(14)13(15)16)9-3-4-10-11(7-9)18-6-2-5-17-10/h3-4,7H,2,5-6H2,1H3,(H,15,16)
InChIKeyAGMIUCZGTWEHHP-UHFFFAOYSA-N
XLogP2.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid
CID 116917943
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-one
CID 116560166
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutane-1,2-dione
CID 82131097
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,4-dimethylpentane-1,3-dione
CID 28896519
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-fluoro-4-methylphenyl)methanone
CID 43337618
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylprop-2-enoic acid
CID 79021502
1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone
CID 3935960
4-[(2Z)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylidene]hydrazinyl]benzoic acid
CID 75460452
cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 43159932
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropyl]-diethylazanium
CID 4550081
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 79413998
1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one
CID 3271959

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-fluorobut-2-enoic acid?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-fluorobut-2-enoic acid (CID 79729459) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-fluorobut-2-enoic acid.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-fluorobut-2-enoic acid?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-fluorobut-2-enoic acid is CC(=C(F)C(=O)O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-fluorobut-2-enoic acid?
The InChIKey is AGMIUCZGTWEHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO4/c1-8(12(14)13(15)16)9-3-4-10-11(7-9)18-6-2-5-17-10/h3-4,7H,2,5-6H2,1H3,(H,15,16).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-fluorobut-2-enoic acid?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-fluorobut-2-enoic acid has a molecular weight of 252.24 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-fluorobut-2-enoic acid is sourced from PubChem (CID 79729459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).