(E)-1-(2,6-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one

C17H14F2O4 — CID 8853497

IUPAC(E)-1-(2,6-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2c(F)cccc2F)cc(OC)c1O
InChIInChI=1S/C17H14F2O4/c1-22-14-8-10(9-15(23-2)17(14)21)6-7-13(20)16-11(18)4-3-5-12(16)19/h3-9,21H,1-2H3/b7-6+
InChIKeyGBEGEYGTDITMAI-VOTSOKGWSA-N
MW320.29 g/mol
LogP3.58
Rot. Bonds5

About (E)-1-(2,6-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one

(E)-1-(2,6-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 8853497) has the molecular formula C17H14F2O4 and a molecular weight of 320.29 g/mol. Its IUPAC name is (E)-1-(2,6-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,6-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
PubChem CID8853497
Molecular FormulaC17H14F2O4
Molecular Weight320.29 g/mol
Exact Mass320.09
IUPAC Name(E)-1-(2,6-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2c(F)cccc2F)cc(OC)c1O
InChIInChI=1S/C17H14F2O4/c1-22-14-8-10(9-15(23-2)17(14)21)6-7-13(20)16-11(18)4-3-5-12(16)19/h3-9,21H,1-2H3/b7-6+
InChIKeyGBEGEYGTDITMAI-VOTSOKGWSA-N
XLogP3.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2-fluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8855882
(E)-3-(3-bromo-4-methoxyphenyl)-1-(2,6-difluorophenyl)prop-2-en-1-one
CID 8853588
(E)-1-(2,5-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8832369
1-(2-fluorophenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 4827526
sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 139662068
(E)-1-(2,4-dimethoxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8832774
(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 101389941
3-hydroxy-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2-methoxy-5,6-dimethylbenzoic acid
CID 87118330
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2,4-difluorophenyl)prop-2-en-1-one
CID 7945623
4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 71361751
(2E,4E)-1-(4-fluorophenyl)-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dien-1-one
CID 127037961
(1E,6E)-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 10200979

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,6-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,6-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one (CID 8853497) is (E)-1-(2,6-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,6-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,6-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2c(F)cccc2F)cc(OC)c1O.
What is the InChIKey of (E)-1-(2,6-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is GBEGEYGTDITMAI-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H14F2O4/c1-22-14-8-10(9-15(23-2)17(14)21)6-7-13(20)16-11(18)4-3-5-12(16)19/h3-9,21H,1-2H3/b7-6+.
What are the key properties of (E)-1-(2,6-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-(2,6-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 320.29 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,6-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 8853497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).