(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate

C22H19FN2O4 — CID 9475636

IUPAC(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate
SMILESO=C(/C=C/c1cnn(Cc2ccccc2)c1)OCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C22H19FN2O4/c23-20-8-18-13-27-15-29-22(18)19(9-20)14-28-21(26)7-6-17-10-24-25(12-17)11-16-4-2-1-3-5-16/h1-10,12H,11,13-15H2/b7-6+
InChIKeySQFKFOVAWPMJDH-VOTSOKGWSA-N
MW394.40 g/mol
LogP3.69
Rot. Bonds6

About (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate (PubChem CID 9475636) has the molecular formula C22H19FN2O4 and a molecular weight of 394.40 g/mol. Its IUPAC name is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate
PubChem CID9475636
Molecular FormulaC22H19FN2O4
Molecular Weight394.40 g/mol
Exact Mass394.13
IUPAC Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate
SMILESO=C(/C=C/c1cnn(Cc2ccccc2)c1)OCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C22H19FN2O4/c23-20-8-18-13-27-15-29-22(18)19(9-20)14-28-21(26)7-6-17-10-24-25(12-17)11-16-4-2-1-3-5-16/h1-10,12H,11,13-15H2/b7-6+
InChIKeySQFKFOVAWPMJDH-VOTSOKGWSA-N
XLogP3.69
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate
CID 83765807
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663091
(4-benzylpiperazin-1-yl)-(6-fluoro-4H-1,3-benzodioxin-8-yl)methanone
CID 139562777
(E)-N-benzyl-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 17414769
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(3-bromophenyl)prop-2-enoate
CID 4617812
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(acetamidomethyl)benzoate
CID 18100030
[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (E)-3-thiophen-3-ylprop-2-enoate
CID 8568083
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3264717
[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 37375804
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-amino-3-methylbenzoate
CID 18169718
N-benzyl-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 47012415
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 9380305

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate (CID 9475636) is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate is O=C(/C=C/c1cnn(Cc2ccccc2)c1)OCc1cc(F)cc2c1OCOC2.
What is the InChIKey of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate?
The InChIKey is SQFKFOVAWPMJDH-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H19FN2O4/c23-20-8-18-13-27-15-29-22(18)19(9-20)14-28-21(26)7-6-17-10-24-25(12-17)11-16-4-2-1-3-5-16/h1-10,12H,11,13-15H2/b7-6+.
What are the key properties of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate?
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate has a molecular weight of 394.40 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 9475636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).