(E)-1-(3,5-difluoro-4-phenoxyphenyl)prop-1-en-2-ol;ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate

C33H28F4O5 — CID 158440424

IUPAC(E)-1-(3,5-difluoro-4-phenoxyphenyl)prop-1-en-2-ol;ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate
SMILESC/C(O)=C\c1cc(F)c(Oc2ccccc2)c(F)c1.CCOC(=O)/C(C)=C/c1cc(F)c(Oc2ccccc2)c(F)c1
InChIInChI=1S/C18H16F2O3.C15H12F2O2/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;1-10(18)7-11-8-13(16)15(14(17)9-11)19-12-5-3-2-4-6-12/h4-11H,3H2,1-2H3;2-9,18H,1H3/b12-9+;10-7+
InChIKeyHCTBSQGQHMMBEQ-HJTKFVRYSA-N
MW580.57 g/mol
LogP9.40
Rot. Bonds8

About (E)-1-(3,5-difluoro-4-phenoxyphenyl)prop-1-en-2-ol;ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate

(E)-1-(3,5-difluoro-4-phenoxyphenyl)prop-1-en-2-ol;ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate (PubChem CID 158440424) has the molecular formula C33H28F4O5 and a molecular weight of 580.57 g/mol. Its IUPAC name is (E)-1-(3,5-difluoro-4-phenoxyphenyl)prop-1-en-2-ol;ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Name(E)-1-(3,5-difluoro-4-phenoxyphenyl)prop-1-en-2-ol;ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate
PubChem CID158440424
Molecular FormulaC33H28F4O5
Molecular Weight580.57 g/mol
Exact Mass580.19
IUPAC Name(E)-1-(3,5-difluoro-4-phenoxyphenyl)prop-1-en-2-ol;ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate
SMILESC/C(O)=C\c1cc(F)c(Oc2ccccc2)c(F)c1.CCOC(=O)/C(C)=C/c1cc(F)c(Oc2ccccc2)c(F)c1
InChIInChI=1S/C18H16F2O3.C15H12F2O2/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;1-10(18)7-11-8-13(16)15(14(17)9-11)19-12-5-3-2-4-6-12/h4-11H,3H2,1-2H3;2-9,18H,1H3/b12-9+;10-7+
InChIKeyHCTBSQGQHMMBEQ-HJTKFVRYSA-N
XLogP9.40
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.57
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,5-difluoro-4-phenoxyphenyl)prop-1-en-2-ol;ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate?
The IUPAC name of (E)-1-(3,5-difluoro-4-phenoxyphenyl)prop-1-en-2-ol;ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate (CID 158440424) is (E)-1-(3,5-difluoro-4-phenoxyphenyl)prop-1-en-2-ol;ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate.
What is the SMILES notation for (E)-1-(3,5-difluoro-4-phenoxyphenyl)prop-1-en-2-ol;ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate?
The canonical SMILES for (E)-1-(3,5-difluoro-4-phenoxyphenyl)prop-1-en-2-ol;ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate is C/C(O)=C\c1cc(F)c(Oc2ccccc2)c(F)c1.CCOC(=O)/C(C)=C/c1cc(F)c(Oc2ccccc2)c(F)c1.
What is the InChIKey of (E)-1-(3,5-difluoro-4-phenoxyphenyl)prop-1-en-2-ol;ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate?
The InChIKey is HCTBSQGQHMMBEQ-HJTKFVRYSA-N. The full InChI is InChI=1S/C18H16F2O3.C15H12F2O2/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;1-10(18)7-11-8-13(16)15(14(17)9-11)19-12-5-3-2-4-6-12/h4-11H,3H2,1-2H3;2-9,18H,1H3/b12-9+;10-7+.
What are the key properties of (E)-1-(3,5-difluoro-4-phenoxyphenyl)prop-1-en-2-ol;ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate?
(E)-1-(3,5-difluoro-4-phenoxyphenyl)prop-1-en-2-ol;ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate has a molecular weight of 580.57 g/mol, XLogP of 9.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,5-difluoro-4-phenoxyphenyl)prop-1-en-2-ol;ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate is sourced from PubChem (CID 158440424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).