3-[7-prop-2-enoyloxy-4,6-bis(trifluoromethoxy)dibenzofuran-3-yl]propyl prop-2-enoate

C23H16F6O7 — CID 170034369

IUPAC3-[7-prop-2-enoyloxy-4,6-bis(trifluoromethoxy)dibenzofuran-3-yl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCc1ccc2c(oc3c(OC(F)(F)F)c(OC(=O)C=C)ccc32)c1OC(F)(F)F
InChIInChI=1S/C23H16F6O7/c1-3-16(30)32-11-5-6-12-7-8-13-14-9-10-15(33-17(31)4-2)21(36-23(27,28)29)20(14)34-19(13)18(12)35-22(24,25)26/h3-4,7-10H,1-2,5-6,11H2
InChIKeyMRKWHOJJDSGSEG-UHFFFAOYSA-N
MW518.36 g/mol
LogP6.14
Rot. Bonds9

About 3-[7-prop-2-enoyloxy-4,6-bis(trifluoromethoxy)dibenzofuran-3-yl]propyl prop-2-enoate

3-[7-prop-2-enoyloxy-4,6-bis(trifluoromethoxy)dibenzofuran-3-yl]propyl prop-2-enoate (PubChem CID 170034369) has the molecular formula C23H16F6O7 and a molecular weight of 518.36 g/mol. Its IUPAC name is 3-[7-prop-2-enoyloxy-4,6-bis(trifluoromethoxy)dibenzofuran-3-yl]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[7-prop-2-enoyloxy-4,6-bis(trifluoromethoxy)dibenzofuran-3-yl]propyl prop-2-enoate
PubChem CID170034369
Molecular FormulaC23H16F6O7
Molecular Weight518.36 g/mol
Exact Mass518.08
IUPAC Name3-[7-prop-2-enoyloxy-4,6-bis(trifluoromethoxy)dibenzofuran-3-yl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCc1ccc2c(oc3c(OC(F)(F)F)c(OC(=O)C=C)ccc32)c1OC(F)(F)F
InChIInChI=1S/C23H16F6O7/c1-3-16(30)32-11-5-6-12-7-8-13-14-9-10-15(33-17(31)4-2)21(36-23(27,28)29)20(14)34-19(13)18(12)35-22(24,25)26/h3-4,7-10H,1-2,5-6,11H2
InChIKeyMRKWHOJJDSGSEG-UHFFFAOYSA-N
XLogP6.14
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.36
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-fluoro-7-prop-2-enoyloxy-6-(trifluoromethyl)dibenzofuran-3-yl]propyl prop-2-enoate
CID 170034174
3-[4-[6-fluoro-7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzofuran-3-yl]phenyl]propyl prop-2-enoate
CID 170034770
3-[4-(6-methyl-7-prop-2-enoyloxydibenzofuran-3-yl)phenyl]propyl prop-2-enoate
CID 170034819
3-[7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl prop-2-enoate
CID 170020857
4-pyren-1-ylbutyl prop-2-enoate
CID 71405631
3-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
CID 170021471
6-[3-fluoro-4-[3-[4-[3-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]propoxy]-2,3-bis(trifluoromethyl)phenoxy]propyl]phenoxy]hexyl prop-2-enoate
CID 58776316
3-(4-methoxy-7-prop-2-enoyloxydibenzothiophen-3-yl)propyl prop-2-enoate
CID 170020808
2-hydroxy-4-prop-2-enoyloxy-3-(3-prop-2-enoyloxypropyl)benzoic acid
CID 70465567
3-[2-(aminomethyl)phenyl]propyl prop-2-enoate
CID 174579618
3-[6-fluoro-4-methyl-7-(2-methylprop-2-enoyloxy)dibenzofuran-3-yl]propyl 2-methylprop-2-enoate
CID 170033763
3-[4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl]propyl prop-2-enoate
CID 170030848

Frequently Asked Questions

What is the IUPAC name of 3-[7-prop-2-enoyloxy-4,6-bis(trifluoromethoxy)dibenzofuran-3-yl]propyl prop-2-enoate?
The IUPAC name of 3-[7-prop-2-enoyloxy-4,6-bis(trifluoromethoxy)dibenzofuran-3-yl]propyl prop-2-enoate (CID 170034369) is 3-[7-prop-2-enoyloxy-4,6-bis(trifluoromethoxy)dibenzofuran-3-yl]propyl prop-2-enoate.
What is the SMILES notation for 3-[7-prop-2-enoyloxy-4,6-bis(trifluoromethoxy)dibenzofuran-3-yl]propyl prop-2-enoate?
The canonical SMILES for 3-[7-prop-2-enoyloxy-4,6-bis(trifluoromethoxy)dibenzofuran-3-yl]propyl prop-2-enoate is C=CC(=O)OCCCc1ccc2c(oc3c(OC(F)(F)F)c(OC(=O)C=C)ccc32)c1OC(F)(F)F.
What is the InChIKey of 3-[7-prop-2-enoyloxy-4,6-bis(trifluoromethoxy)dibenzofuran-3-yl]propyl prop-2-enoate?
The InChIKey is MRKWHOJJDSGSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6O7/c1-3-16(30)32-11-5-6-12-7-8-13-14-9-10-15(33-17(31)4-2)21(36-23(27,28)29)20(14)34-19(13)18(12)35-22(24,25)26/h3-4,7-10H,1-2,5-6,11H2.
What are the key properties of 3-[7-prop-2-enoyloxy-4,6-bis(trifluoromethoxy)dibenzofuran-3-yl]propyl prop-2-enoate?
3-[7-prop-2-enoyloxy-4,6-bis(trifluoromethoxy)dibenzofuran-3-yl]propyl prop-2-enoate has a molecular weight of 518.36 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-prop-2-enoyloxy-4,6-bis(trifluoromethoxy)dibenzofuran-3-yl]propyl prop-2-enoate is sourced from PubChem (CID 170034369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).