(E)-3-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one

C20H21FO4 — CID 175493096

IUPAC(E)-3-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccccc2O)c(F)c(OC)c1C(C)C
InChIInChI=1S/C20H21FO4/c1-12(2)18-17(24-3)11-13(19(21)20(18)25-4)9-10-16(23)14-7-5-6-8-15(14)22/h5-12,22H,1-4H3/b10-9+
InChIKeyBNICEVKWGVAHOT-MDZDMXLPSA-N
MW344.38 g/mol
LogP4.57
Rot. Bonds6

About (E)-3-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one

(E)-3-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one (PubChem CID 175493096) has the molecular formula C20H21FO4 and a molecular weight of 344.38 g/mol. Its IUPAC name is (E)-3-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
PubChem CID175493096
Molecular FormulaC20H21FO4
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Name(E)-3-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccccc2O)c(F)c(OC)c1C(C)C
InChIInChI=1S/C20H21FO4/c1-12(2)18-17(24-3)11-13(19(21)20(18)25-4)9-10-16(23)14-7-5-6-8-15(14)22/h5-12,22H,1-4H3/b10-9+
InChIKeyBNICEVKWGVAHOT-MDZDMXLPSA-N
XLogP4.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 54.57
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)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 142752529
propan-2-yl 4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxy-3-propan-2-yloxybenzoate
CID 87118294
3-(5-bromo-2,3-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 78163871
(E)-1-(2-hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 6080180
4-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]pyridine
CID 175586718
3-chloro-2-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]pyridine
CID 175586727
(E)-3-(2,3-dimethoxynaphthalen-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 142740676
3-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]pyridine
CID 175586759
(E)-1-(2-hydroxyphenyl)-3-(3-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887381
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-en-1-one
CID 142740667
1-(5-bromo-2-hydroxyphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-en-1-one
CID 154574212
3-(2,6-dichloro-3,4,5-trimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 137379029

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one (CID 175493096) is (E)-3-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccccc2O)c(F)c(OC)c1C(C)C.
What is the InChIKey of (E)-3-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is BNICEVKWGVAHOT-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H21FO4/c1-12(2)18-17(24-3)11-13(19(21)20(18)25-4)9-10-16(23)14-7-5-6-8-15(14)22/h5-12,22H,1-4H3/b10-9+.
What are the key properties of (E)-3-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one?
(E)-3-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 344.38 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 175493096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).