6-(3-fluoro-4-formylphenoxy)hexyl prop-2-enoate

C16H19FO4 — CID 174332719

IUPAC6-(3-fluoro-4-formylphenoxy)hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C=O)c(F)c1
InChIInChI=1S/C16H19FO4/c1-2-16(19)21-10-6-4-3-5-9-20-14-8-7-13(12-18)15(17)11-14/h2,7-8,11-12H,1,3-6,9-10H2
InChIKeyRZKJQEVUCJAYIT-UHFFFAOYSA-N
MW294.32 g/mol
LogP3.31
Rot. Bonds10

About 6-(3-fluoro-4-formylphenoxy)hexyl prop-2-enoate

6-(3-fluoro-4-formylphenoxy)hexyl prop-2-enoate (PubChem CID 174332719) has the molecular formula C16H19FO4 and a molecular weight of 294.32 g/mol. Its IUPAC name is 6-(3-fluoro-4-formylphenoxy)hexyl prop-2-enoate.

Molecular Properties

Compound Name6-(3-fluoro-4-formylphenoxy)hexyl prop-2-enoate
PubChem CID174332719
Molecular FormulaC16H19FO4
Molecular Weight294.32 g/mol
Exact Mass294.13
IUPAC Name6-(3-fluoro-4-formylphenoxy)hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C=O)c(F)c1
InChIInChI=1S/C16H19FO4/c1-2-16(19)21-10-6-4-3-5-9-20-14-8-7-13(12-18)15(17)11-14/h2,7-8,11-12H,1,3-6,9-10H2
InChIKeyRZKJQEVUCJAYIT-UHFFFAOYSA-N
XLogP3.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate
CID 59747405
12-(4-formylphenoxy)dodecyl prop-2-enoate
CID 174341299
[7-[3-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoyloxy]-9,9-dimethylfluoren-2-yl] 3-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 118027453
8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate
CID 134446776
6-(4-formylphenoxy)hexyl prop-2-enoate;methanol
CID 145059918
11-naphthalen-2-yloxyundecyl prop-2-enoate
CID 164916140
6-naphthalen-2-yloxyhexyl prop-2-enoate
CID 22598602
4-[3,4-bis(3,4,5-trifluorophenyl)phenoxy]butyl prop-2-enoate
CID 59725302
6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932
[3,5-difluoro-4-[4-(19-prop-2-enoyloxynonadecoxy)benzoyl]oxyphenyl] 4-(19-prop-2-enoyloxynonadecoxy)benzoate
CID 158106157
3-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 101392903
[2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 159457880

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-formylphenoxy)hexyl prop-2-enoate?
The IUPAC name of 6-(3-fluoro-4-formylphenoxy)hexyl prop-2-enoate (CID 174332719) is 6-(3-fluoro-4-formylphenoxy)hexyl prop-2-enoate.
What is the SMILES notation for 6-(3-fluoro-4-formylphenoxy)hexyl prop-2-enoate?
The canonical SMILES for 6-(3-fluoro-4-formylphenoxy)hexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(C=O)c(F)c1.
What is the InChIKey of 6-(3-fluoro-4-formylphenoxy)hexyl prop-2-enoate?
The InChIKey is RZKJQEVUCJAYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO4/c1-2-16(19)21-10-6-4-3-5-9-20-14-8-7-13(12-18)15(17)11-14/h2,7-8,11-12H,1,3-6,9-10H2.
What are the key properties of 6-(3-fluoro-4-formylphenoxy)hexyl prop-2-enoate?
6-(3-fluoro-4-formylphenoxy)hexyl prop-2-enoate has a molecular weight of 294.32 g/mol, XLogP of 3.31, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-4-formylphenoxy)hexyl prop-2-enoate is sourced from PubChem (CID 174332719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).