(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate

C19H16ClFO5 — CID 7967594

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc(F)cc1)OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C19H16ClFO5/c20-15-7-13-9-24-11-26-19(13)14(8-15)10-25-18(23)6-5-17(22)12-1-3-16(21)4-2-12/h1-4,7-8H,5-6,9-11H2
InChIKeyVKGHJRSVRBPXGS-UHFFFAOYSA-N
MW378.78 g/mol
LogP4.05
Rot. Bonds6

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 7967594) has the molecular formula C19H16ClFO5 and a molecular weight of 378.78 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID7967594
Molecular FormulaC19H16ClFO5
Molecular Weight378.78 g/mol
Exact Mass378.07
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc(F)cc1)OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C19H16ClFO5/c20-15-7-13-9-24-11-26-19(13)14(8-15)10-25-18(23)6-5-17(22)12-1-3-16(21)4-2-12/h1-4,7-8H,5-6,9-11H2
InChIKeyVKGHJRSVRBPXGS-UHFFFAOYSA-N
XLogP4.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.78
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-fluorophenoxy)acetate
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(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate
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(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate
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(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(phenylcarbamoylamino)propanoate
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CID 42970741
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133064
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate
CID 7484890
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
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Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate (CID 7967594) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate is O=C(CCC(=O)c1ccc(F)cc1)OCc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is VKGHJRSVRBPXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFO5/c20-15-7-13-9-24-11-26-19(13)14(8-15)10-25-18(23)6-5-17(22)12-1-3-16(21)4-2-12/h1-4,7-8H,5-6,9-11H2.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 378.78 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 7967594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).