[4-[2,3-difluoro-4-(1-hydroxyprop-2-enoxy)phenyl]-3-fluorophenyl] prop-2-enoate

C18H13F3O4 — CID 126518140

IUPAC[4-[2,3-difluoro-4-(1-hydroxyprop-2-enoxy)phenyl]-3-fluorophenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(OC(O)C=C)c(F)c2F)c(F)c1
InChIInChI=1S/C18H13F3O4/c1-3-15(22)24-10-5-6-11(13(19)9-10)12-7-8-14(18(21)17(12)20)25-16(23)4-2/h3-9,16,23H,1-2H2
InChIKeyCCONYROPKDKIIO-UHFFFAOYSA-N
MW350.29 g/mol
LogP3.75
Rot. Bonds6

About [4-[2,3-difluoro-4-(1-hydroxyprop-2-enoxy)phenyl]-3-fluorophenyl] prop-2-enoate

[4-[2,3-difluoro-4-(1-hydroxyprop-2-enoxy)phenyl]-3-fluorophenyl] prop-2-enoate (PubChem CID 126518140) has the molecular formula C18H13F3O4 and a molecular weight of 350.29 g/mol. Its IUPAC name is [4-[2,3-difluoro-4-(1-hydroxyprop-2-enoxy)phenyl]-3-fluorophenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[2,3-difluoro-4-(1-hydroxyprop-2-enoxy)phenyl]-3-fluorophenyl] prop-2-enoate
PubChem CID126518140
Molecular FormulaC18H13F3O4
Molecular Weight350.29 g/mol
Exact Mass350.08
IUPAC Name[4-[2,3-difluoro-4-(1-hydroxyprop-2-enoxy)phenyl]-3-fluorophenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(OC(O)C=C)c(F)c2F)c(F)c1
InChIInChI=1S/C18H13F3O4/c1-3-15(22)24-10-5-6-11(13(19)9-10)12-7-8-14(18(21)17(12)20)25-16(23)4-2/h3-9,16,23H,1-2H2
InChIKeyCCONYROPKDKIIO-UHFFFAOYSA-N
XLogP3.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2,3-difluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl] prop-2-enoate
CID 146247306
[2,3-difluoro-4-(2-fluorophenyl)phenyl] prop-2-enoate
CID 138480747
[4-(2-fluoro-4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 122660267
[4-[2,3-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[3,5-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[2-ethenyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[3-fluoro-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl] 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-(4-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 160540587
[2,3-difluoro-4-(2-fluoro-4-formyloxyphenyl)phenyl] 4-methylpent-4-enoate
CID 146330916
2-[4-[4-(2-fluoro-4-prop-2-enoyloxyphenyl)phenyl]phenoxy]ethenyl prop-2-enoate
CID 123487127
[4-[4-(2-fluoro-4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 147470296
[4-(2,3-difluoro-4-prop-2-enoyloxyphenyl)-2,3-difluorophenyl]methyl prop-2-enoate
CID 146531862
[3-fluoro-4-(3-phosphanyl-4-prop-2-enoyloxyphenyl)phenyl] propanoate
CID 135190553
[4-(3-fluoro-4-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 67892187
2-[4-(2,3-difluoro-4-prop-2-enoyloxyphenyl)phenoxy]ethenyl prop-2-enoate
CID 123643106
[7-(1-hydroxyprop-2-enoxy)phenanthren-2-yl] acetate
CID 123606446

Frequently Asked Questions

What is the IUPAC name of [4-[2,3-difluoro-4-(1-hydroxyprop-2-enoxy)phenyl]-3-fluorophenyl] prop-2-enoate?
The IUPAC name of [4-[2,3-difluoro-4-(1-hydroxyprop-2-enoxy)phenyl]-3-fluorophenyl] prop-2-enoate (CID 126518140) is [4-[2,3-difluoro-4-(1-hydroxyprop-2-enoxy)phenyl]-3-fluorophenyl] prop-2-enoate.
What is the SMILES notation for [4-[2,3-difluoro-4-(1-hydroxyprop-2-enoxy)phenyl]-3-fluorophenyl] prop-2-enoate?
The canonical SMILES for [4-[2,3-difluoro-4-(1-hydroxyprop-2-enoxy)phenyl]-3-fluorophenyl] prop-2-enoate is C=CC(=O)Oc1ccc(-c2ccc(OC(O)C=C)c(F)c2F)c(F)c1.
What is the InChIKey of [4-[2,3-difluoro-4-(1-hydroxyprop-2-enoxy)phenyl]-3-fluorophenyl] prop-2-enoate?
The InChIKey is CCONYROPKDKIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O4/c1-3-15(22)24-10-5-6-11(13(19)9-10)12-7-8-14(18(21)17(12)20)25-16(23)4-2/h3-9,16,23H,1-2H2.
What are the key properties of [4-[2,3-difluoro-4-(1-hydroxyprop-2-enoxy)phenyl]-3-fluorophenyl] prop-2-enoate?
[4-[2,3-difluoro-4-(1-hydroxyprop-2-enoxy)phenyl]-3-fluorophenyl] prop-2-enoate has a molecular weight of 350.29 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,3-difluoro-4-(1-hydroxyprop-2-enoxy)phenyl]-3-fluorophenyl] prop-2-enoate is sourced from PubChem (CID 126518140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).