3-[6-fluoro-4-methyl-7-(2-methylprop-2-enoyloxy)dibenzofuran-3-yl]propyl 2-methylprop-2-enoate

C24H23FO5 — CID 170033763

IUPAC3-[6-fluoro-4-methyl-7-(2-methylprop-2-enoyloxy)dibenzofuran-3-yl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1ccc2c(oc3c(F)c(OC(=O)C(=C)C)ccc32)c1C
InChIInChI=1S/C24H23FO5/c1-13(2)23(26)28-12-6-7-16-8-9-17-18-10-11-19(29-24(27)14(3)4)20(25)22(18)30-21(17)15(16)5/h8-11H,1,3,6-7,12H2,2,4-5H3
InChIKeyWELMTYYLLLLISJ-UHFFFAOYSA-N
MW410.44 g/mol
LogP5.57
Rot. Bonds7

About 3-[6-fluoro-4-methyl-7-(2-methylprop-2-enoyloxy)dibenzofuran-3-yl]propyl 2-methylprop-2-enoate

3-[6-fluoro-4-methyl-7-(2-methylprop-2-enoyloxy)dibenzofuran-3-yl]propyl 2-methylprop-2-enoate (PubChem CID 170033763) has the molecular formula C24H23FO5 and a molecular weight of 410.44 g/mol. Its IUPAC name is 3-[6-fluoro-4-methyl-7-(2-methylprop-2-enoyloxy)dibenzofuran-3-yl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[6-fluoro-4-methyl-7-(2-methylprop-2-enoyloxy)dibenzofuran-3-yl]propyl 2-methylprop-2-enoate
PubChem CID170033763
Molecular FormulaC24H23FO5
Molecular Weight410.44 g/mol
Exact Mass410.15
IUPAC Name3-[6-fluoro-4-methyl-7-(2-methylprop-2-enoyloxy)dibenzofuran-3-yl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1ccc2c(oc3c(F)c(OC(=O)C(=C)C)ccc32)c1C
InChIInChI=1S/C24H23FO5/c1-13(2)23(26)28-12-6-7-16-8-9-17-18-10-11-19(29-24(27)14(3)4)20(25)22(18)30-21(17)15(16)5/h8-11H,1,3,6-7,12H2,2,4-5H3
InChIKeyWELMTYYLLLLISJ-UHFFFAOYSA-N
XLogP5.57
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.44
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[6-fluoro-4-methoxy-7-(2-methylprop-2-enoyloxy)dibenzofuran-3-yl]phenyl]propyl 2-methylprop-2-enoate
CID 170034716
2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyethyl 2-methylprop-2-enoate
CID 21251863
3-[4,6-dimethoxy-7-(2-methylprop-2-enoyloxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
CID 170021269
3-(2,3,4-trimethoxyphenyl)propyl 2-methylprop-2-enoate
CID 175430162
3-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
CID 170021471
3-[4-fluoro-7-prop-2-enoyloxy-6-(trifluoromethyl)dibenzofuran-3-yl]propyl prop-2-enoate
CID 170034174
3-(2,3-diethoxy-4-propylphenyl)propyl 2-methylprop-2-enoate
CID 151563185
3-[7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
CID 170020858
3-(8-hydroxyquinolin-5-yl)propyl 2-methylprop-2-enoate
CID 151753034
2-(8-fluoro-7-prop-2-enoyloxyphenanthren-2-yl)ethyl 2-methylprop-2-enoate
CID 122660327
6-(7-fluoro-2-oxochromen-4-yl)oxyhexyl 2-methylprop-2-enoate
CID 164525280
(6-methyl-7-propanoyloxydibenzofuran-3-yl) 2-methylprop-2-enoate
CID 170050512

Frequently Asked Questions

What is the IUPAC name of 3-[6-fluoro-4-methyl-7-(2-methylprop-2-enoyloxy)dibenzofuran-3-yl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[6-fluoro-4-methyl-7-(2-methylprop-2-enoyloxy)dibenzofuran-3-yl]propyl 2-methylprop-2-enoate (CID 170033763) is 3-[6-fluoro-4-methyl-7-(2-methylprop-2-enoyloxy)dibenzofuran-3-yl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[6-fluoro-4-methyl-7-(2-methylprop-2-enoyloxy)dibenzofuran-3-yl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[6-fluoro-4-methyl-7-(2-methylprop-2-enoyloxy)dibenzofuran-3-yl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1ccc2c(oc3c(F)c(OC(=O)C(=C)C)ccc32)c1C.
What is the InChIKey of 3-[6-fluoro-4-methyl-7-(2-methylprop-2-enoyloxy)dibenzofuran-3-yl]propyl 2-methylprop-2-enoate?
The InChIKey is WELMTYYLLLLISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FO5/c1-13(2)23(26)28-12-6-7-16-8-9-17-18-10-11-19(29-24(27)14(3)4)20(25)22(18)30-21(17)15(16)5/h8-11H,1,3,6-7,12H2,2,4-5H3.
What are the key properties of 3-[6-fluoro-4-methyl-7-(2-methylprop-2-enoyloxy)dibenzofuran-3-yl]propyl 2-methylprop-2-enoate?
3-[6-fluoro-4-methyl-7-(2-methylprop-2-enoyloxy)dibenzofuran-3-yl]propyl 2-methylprop-2-enoate has a molecular weight of 410.44 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-fluoro-4-methyl-7-(2-methylprop-2-enoyloxy)dibenzofuran-3-yl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 170033763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).