(E)-3-(3,4-difluorophenyl)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one

C18H16F2O4 — CID 169018344

IUPAC(E)-3-(3,4-difluorophenyl)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one
SMILESCOc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccc(F)c(F)c1
InChIInChI=1S/C18H16F2O4/c1-9-16(22)10(2)18(24-3)15(17(9)23)14(21)7-5-11-4-6-12(19)13(20)8-11/h4-8,22-23H,1-3H3/b7-5+
InChIKeyLIQKZGKCWBTMIX-FNORWQNLSA-N
MW334.32 g/mol
LogP3.90
Rot. Bonds4

About (E)-3-(3,4-difluorophenyl)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one

(E)-3-(3,4-difluorophenyl)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one (PubChem CID 169018344) has the molecular formula C18H16F2O4 and a molecular weight of 334.32 g/mol. Its IUPAC name is (E)-3-(3,4-difluorophenyl)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-difluorophenyl)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one
PubChem CID169018344
Molecular FormulaC18H16F2O4
Molecular Weight334.32 g/mol
Exact Mass334.10
IUPAC Name(E)-3-(3,4-difluorophenyl)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one
SMILESCOc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccc(F)c(F)c1
InChIInChI=1S/C18H16F2O4/c1-9-16(22)10(2)18(24-3)15(17(9)23)14(21)7-5-11-4-6-12(19)13(20)8-11/h4-8,22-23H,1-3H3/b7-5+
InChIKeyLIQKZGKCWBTMIX-FNORWQNLSA-N
XLogP3.90
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-fluoro-4-phosphanylphenyl)-1-(2-hydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 170079702
(E)-3-(4-fluorophenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 169018324
(E)-1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one
CID 132536610
(E)-3-(4-hydroxyphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 169018349
3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]prop-2-en-1-one
CID 169018338
(E)-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]-3-(4-hydroxysulfanylphenyl)prop-2-en-1-one
CID 169018392
(E)-3-(4-phosphanylphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 170079748
(E)-3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one
CID 48923127
(E)-3-(furan-2-yl)-1-(2-hydroxy-4,6-dimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 133083417
(E)-1-(2,6-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8853497
3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 75923429
4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methoxy-5-methylbenzaldehyde
CID 90788180

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-difluorophenyl)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-difluorophenyl)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one (CID 169018344) is (E)-3-(3,4-difluorophenyl)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-difluorophenyl)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-difluorophenyl)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one is COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccc(F)c(F)c1.
What is the InChIKey of (E)-3-(3,4-difluorophenyl)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one?
The InChIKey is LIQKZGKCWBTMIX-FNORWQNLSA-N. The full InChI is InChI=1S/C18H16F2O4/c1-9-16(22)10(2)18(24-3)15(17(9)23)14(21)7-5-11-4-6-12(19)13(20)8-11/h4-8,22-23H,1-3H3/b7-5+.
What are the key properties of (E)-3-(3,4-difluorophenyl)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one?
(E)-3-(3,4-difluorophenyl)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one has a molecular weight of 334.32 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-difluorophenyl)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 169018344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).