(3-phenoxyphenyl)methyl 5,6,6-trifluorohex-5-enoate

C19H17F3O3 — CID 19793840

IUPAC(3-phenoxyphenyl)methyl 5,6,6-trifluorohex-5-enoate
SMILESO=C(CCCC(F)=C(F)F)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C19H17F3O3/c20-17(19(21)22)10-5-11-18(23)24-13-14-6-4-9-16(12-14)25-15-7-2-1-3-8-15/h1-4,6-9,12H,5,10-11,13H2
InChIKeyRVNQCUBGHADQLN-UHFFFAOYSA-N
MW350.34 g/mol
LogP5.77
Rot. Bonds8

About (3-phenoxyphenyl)methyl 5,6,6-trifluorohex-5-enoate

(3-phenoxyphenyl)methyl 5,6,6-trifluorohex-5-enoate (PubChem CID 19793840) has the molecular formula C19H17F3O3 and a molecular weight of 350.34 g/mol. Its IUPAC name is (3-phenoxyphenyl)methyl 5,6,6-trifluorohex-5-enoate.

Molecular Properties

Compound Name(3-phenoxyphenyl)methyl 5,6,6-trifluorohex-5-enoate
PubChem CID19793840
Molecular FormulaC19H17F3O3
Molecular Weight350.34 g/mol
Exact Mass350.11
IUPAC Name(3-phenoxyphenyl)methyl 5,6,6-trifluorohex-5-enoate
SMILESO=C(CCCC(F)=C(F)F)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C19H17F3O3/c20-17(19(21)22)10-5-11-18(23)24-13-14-6-4-9-16(12-14)25-15-7-2-1-3-8-15/h1-4,6-9,12H,5,10-11,13H2
InChIKeyRVNQCUBGHADQLN-UHFFFAOYSA-N
XLogP5.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.34
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728129
5-O-(2-methylpentan-3-yl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728355
4-O-(2-fluorophenyl) 1-O-[(3-phenoxyphenyl)methyl] butanedioate
CID 91728169
5-O-hex-4-yn-3-yl 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728340
(3-phenoxyphenyl)methyl 3-fluoro-4-phenylbut-3-enoate
CID 54525340
1-O-[(3-phenoxyphenyl)methyl] 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91728163
(3-phenoxyphenyl)methyl N-methylcarbamate
CID 23548707
(3-methoxyphenyl)methyl pentanoate
CID 78789338
(3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate
CID 91740752
bis[(3-bromophenyl)methyl] pentanedioate
CID 91708477
bis[(3-methylphenyl)methyl] pentanedioate
CID 91711013
(3-phenoxyphenyl)methyl 3,3-dimethylpent-4-enoate
CID 13305232

Frequently Asked Questions

What is the IUPAC name of (3-phenoxyphenyl)methyl 5,6,6-trifluorohex-5-enoate?
The IUPAC name of (3-phenoxyphenyl)methyl 5,6,6-trifluorohex-5-enoate (CID 19793840) is (3-phenoxyphenyl)methyl 5,6,6-trifluorohex-5-enoate.
What is the SMILES notation for (3-phenoxyphenyl)methyl 5,6,6-trifluorohex-5-enoate?
The canonical SMILES for (3-phenoxyphenyl)methyl 5,6,6-trifluorohex-5-enoate is O=C(CCCC(F)=C(F)F)OCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of (3-phenoxyphenyl)methyl 5,6,6-trifluorohex-5-enoate?
The InChIKey is RVNQCUBGHADQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O3/c20-17(19(21)22)10-5-11-18(23)24-13-14-6-4-9-16(12-14)25-15-7-2-1-3-8-15/h1-4,6-9,12H,5,10-11,13H2.
What are the key properties of (3-phenoxyphenyl)methyl 5,6,6-trifluorohex-5-enoate?
(3-phenoxyphenyl)methyl 5,6,6-trifluorohex-5-enoate has a molecular weight of 350.34 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenoxyphenyl)methyl 5,6,6-trifluorohex-5-enoate is sourced from PubChem (CID 19793840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).