ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate;ethyl (E)-2-methyl-3-(3,4,5-trifluorophenyl)prop-2-enoate;phenol

C36H33F5O6 — CID 159932438

IUPACethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate;ethyl (E)-2-methyl-3-(3,4,5-trifluorophenyl)prop-2-enoate;phenol
SMILESCCOC(=O)/C(C)=C/c1cc(F)c(F)c(F)c1.CCOC(=O)/C(C)=C/c1cc(F)c(Oc2ccccc2)c(F)c1.Oc1ccccc1
InChIInChI=1S/C18H16F2O3.C12H11F3O2.C6H6O/c1-3-22-18(21)12(2)9-13-10-15(19)17(16(20)11-13)23-14-7-5-4-6-8-14;1-3-17-12(16)7(2)4-8-5-9(13)11(15)10(14)6-8;7-6-4-2-1-3-5-6/h4-11H,3H2,1-2H3;4-6H,3H2,1-2H3;1-5,7H/b12-9+;7-4+;
InChIKeyNZUTVXBIRZWKQD-VBANJXRLSA-N
MW656.64 g/mol
LogP9.19
Rot. Bonds8

About ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate;ethyl (E)-2-methyl-3-(3,4,5-trifluorophenyl)prop-2-enoate;phenol

ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate;ethyl (E)-2-methyl-3-(3,4,5-trifluorophenyl)prop-2-enoate;phenol (PubChem CID 159932438) has the molecular formula C36H33F5O6 and a molecular weight of 656.64 g/mol. Its IUPAC name is ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate;ethyl (E)-2-methyl-3-(3,4,5-trifluorophenyl)prop-2-enoate;phenol.

Molecular Properties

Compound Nameethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate;ethyl (E)-2-methyl-3-(3,4,5-trifluorophenyl)prop-2-enoate;phenol
PubChem CID159932438
Molecular FormulaC36H33F5O6
Molecular Weight656.64 g/mol
Exact Mass656.22
IUPAC Nameethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate;ethyl (E)-2-methyl-3-(3,4,5-trifluorophenyl)prop-2-enoate;phenol
SMILESCCOC(=O)/C(C)=C/c1cc(F)c(F)c(F)c1.CCOC(=O)/C(C)=C/c1cc(F)c(Oc2ccccc2)c(F)c1.Oc1ccccc1
InChIInChI=1S/C18H16F2O3.C12H11F3O2.C6H6O/c1-3-22-18(21)12(2)9-13-10-15(19)17(16(20)11-13)23-14-7-5-4-6-8-14;1-3-17-12(16)7(2)4-8-5-9(13)11(15)10(14)6-8;7-6-4-2-1-3-5-6/h4-11H,3H2,1-2H3;4-6H,3H2,1-2H3;1-5,7H/b12-9+;7-4+;
InChIKeyNZUTVXBIRZWKQD-VBANJXRLSA-N
XLogP9.19
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.64
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate;ethyl (E)-2-methyl-3-(3,4,5-trifluorophenyl)prop-2-enoate;phenol?
The IUPAC name of ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate;ethyl (E)-2-methyl-3-(3,4,5-trifluorophenyl)prop-2-enoate;phenol (CID 159932438) is ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate;ethyl (E)-2-methyl-3-(3,4,5-trifluorophenyl)prop-2-enoate;phenol.
What is the SMILES notation for ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate;ethyl (E)-2-methyl-3-(3,4,5-trifluorophenyl)prop-2-enoate;phenol?
The canonical SMILES for ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate;ethyl (E)-2-methyl-3-(3,4,5-trifluorophenyl)prop-2-enoate;phenol is CCOC(=O)/C(C)=C/c1cc(F)c(F)c(F)c1.CCOC(=O)/C(C)=C/c1cc(F)c(Oc2ccccc2)c(F)c1.Oc1ccccc1.
What is the InChIKey of ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate;ethyl (E)-2-methyl-3-(3,4,5-trifluorophenyl)prop-2-enoate;phenol?
The InChIKey is NZUTVXBIRZWKQD-VBANJXRLSA-N. The full InChI is InChI=1S/C18H16F2O3.C12H11F3O2.C6H6O/c1-3-22-18(21)12(2)9-13-10-15(19)17(16(20)11-13)23-14-7-5-4-6-8-14;1-3-17-12(16)7(2)4-8-5-9(13)11(15)10(14)6-8;7-6-4-2-1-3-5-6/h4-11H,3H2,1-2H3;4-6H,3H2,1-2H3;1-5,7H/b12-9+;7-4+;.
What are the key properties of ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate;ethyl (E)-2-methyl-3-(3,4,5-trifluorophenyl)prop-2-enoate;phenol?
ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate;ethyl (E)-2-methyl-3-(3,4,5-trifluorophenyl)prop-2-enoate;phenol has a molecular weight of 656.64 g/mol, XLogP of 9.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate;ethyl (E)-2-methyl-3-(3,4,5-trifluorophenyl)prop-2-enoate;phenol is sourced from PubChem (CID 159932438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).