(E)-3-(3-fluoro-4-methoxyphenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C20H21FO5 — CID 10155421

IUPAC(E)-3-(3-fluoro-4-methoxyphenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C(\C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1F
InChIInChI=1S/C20H21FO5/c1-12(8-13-6-7-16(23-2)15(21)9-13)19(22)14-10-17(24-3)20(26-5)18(11-14)25-4/h6-11H,1-5H3/b12-8+
InChIKeyHOTCJDIFBMQISC-XYOKQWHBSA-N
MW360.38 g/mol
LogP4.15
Rot. Bonds7

About (E)-3-(3-fluoro-4-methoxyphenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-3-(3-fluoro-4-methoxyphenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 10155421) has the molecular formula C20H21FO5 and a molecular weight of 360.38 g/mol. Its IUPAC name is (E)-3-(3-fluoro-4-methoxyphenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-fluoro-4-methoxyphenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID10155421
Molecular FormulaC20H21FO5
Molecular Weight360.38 g/mol
Exact Mass360.14
IUPAC Name(E)-3-(3-fluoro-4-methoxyphenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C(\C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1F
InChIInChI=1S/C20H21FO5/c1-12(8-13-6-7-16(23-2)15(21)9-13)19(22)14-10-17(24-3)20(26-5)18(11-14)25-4/h6-11H,1-5H3/b12-8+
InChIKeyHOTCJDIFBMQISC-XYOKQWHBSA-N
XLogP4.15
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 10155421) is (E)-3-(3-fluoro-4-methoxyphenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-fluoro-4-methoxyphenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-fluoro-4-methoxyphenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C(\C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1F.
What is the InChIKey of (E)-3-(3-fluoro-4-methoxyphenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is HOTCJDIFBMQISC-XYOKQWHBSA-N. The full InChI is InChI=1S/C20H21FO5/c1-12(8-13-6-7-16(23-2)15(21)9-13)19(22)14-10-17(24-3)20(26-5)18(11-14)25-4/h6-11H,1-5H3/b12-8+.
What are the key properties of (E)-3-(3-fluoro-4-methoxyphenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-(3-fluoro-4-methoxyphenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 360.38 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluoro-4-methoxyphenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 10155421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).