(4-prop-2-enoylphenyl) 4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]benzoate

C23H23FO5 — CID 59695759

IUPAC(4-prop-2-enoylphenyl) 4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]benzoate
SMILESC=CC(=O)c1ccc(OC(=O)c2ccc(C3OCC(CCCF)CO3)cc2)cc1
InChIInChI=1S/C23H23FO5/c1-2-21(25)17-9-11-20(12-10-17)29-22(26)18-5-7-19(8-6-18)23-27-14-16(15-28-23)4-3-13-24/h2,5-12,16,23H,1,3-4,13-15H2
InChIKeyODFAWOWCWAKSNS-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.69
Rot. Bonds8

About (4-prop-2-enoylphenyl) 4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]benzoate

(4-prop-2-enoylphenyl) 4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]benzoate (PubChem CID 59695759) has the molecular formula C23H23FO5 and a molecular weight of 398.43 g/mol. Its IUPAC name is (4-prop-2-enoylphenyl) 4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]benzoate.

Molecular Properties

Compound Name(4-prop-2-enoylphenyl) 4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]benzoate
PubChem CID59695759
Molecular FormulaC23H23FO5
Molecular Weight398.43 g/mol
Exact Mass398.15
IUPAC Name(4-prop-2-enoylphenyl) 4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]benzoate
SMILESC=CC(=O)c1ccc(OC(=O)c2ccc(C3OCC(CCCF)CO3)cc2)cc1
InChIInChI=1S/C23H23FO5/c1-2-21(25)17-9-11-20(12-10-17)29-22(26)18-5-7-19(8-6-18)23-27-14-16(15-28-23)4-3-13-24/h2,5-12,16,23H,1,3-4,13-15H2
InChIKeyODFAWOWCWAKSNS-UHFFFAOYSA-N
XLogP4.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-3-fluorophenyl) 4-(5-but-3-enyl-1,3-dioxan-2-yl)benzoate
CID 19938023
(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 59695720
[4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(4-methylhexoxy)benzoate
CID 57136920
[4-(5-decyl-1,3-dioxan-2-yl)phenyl] 4-(6-methyloctoxy)benzoate
CID 67900951
5-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]-1,3-dioxan-5-yl]pentyl prop-2-enoate
CID 20607645
(4-prop-2-enoylphenyl) 4-ethylbenzoate
CID 123505415
[4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(6-cyclopentylhexoxy)-3-fluorobenzoate
CID 19083476
[4-(1,3-dioxetan-2-yl)phenyl] prop-2-enoate
CID 122683290
[4-[[(3aR,6S,6aR)-6-[4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-prop-2-enoyloxybenzoate
CID 140904819
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427
3-acetyloxybutan-2-yl 4-(5-butyl-1,3-dioxan-2-yl)benzoate
CID 54118062
4-(5-pentyl-1,3-dioxan-2-yl)benzoyl chloride
CID 14745755

Frequently Asked Questions

What is the IUPAC name of (4-prop-2-enoylphenyl) 4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]benzoate?
The IUPAC name of (4-prop-2-enoylphenyl) 4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]benzoate (CID 59695759) is (4-prop-2-enoylphenyl) 4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]benzoate.
What is the SMILES notation for (4-prop-2-enoylphenyl) 4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]benzoate?
The canonical SMILES for (4-prop-2-enoylphenyl) 4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]benzoate is C=CC(=O)c1ccc(OC(=O)c2ccc(C3OCC(CCCF)CO3)cc2)cc1.
What is the InChIKey of (4-prop-2-enoylphenyl) 4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]benzoate?
The InChIKey is ODFAWOWCWAKSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FO5/c1-2-21(25)17-9-11-20(12-10-17)29-22(26)18-5-7-19(8-6-18)23-27-14-16(15-28-23)4-3-13-24/h2,5-12,16,23H,1,3-4,13-15H2.
What are the key properties of (4-prop-2-enoylphenyl) 4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]benzoate?
(4-prop-2-enoylphenyl) 4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]benzoate has a molecular weight of 398.43 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-prop-2-enoylphenyl) 4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]benzoate is sourced from PubChem (CID 59695759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).