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

C20H20F2O5 — CID 10110183

IUPAC(E)-3-(3,5-difluoro-4-methoxyphenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C(C)=C/c2cc(F)c(OC)c(F)c2)cc(OC)c1OC
InChIInChI=1S/C20H20F2O5/c1-11(6-12-7-14(21)19(26-4)15(22)8-12)18(23)13-9-16(24-2)20(27-5)17(10-13)25-3/h6-10H,1-5H3/b11-6+
InChIKeyMGLLAZHPNFGNFM-IZZDOVSWSA-N
MW378.37 g/mol
LogP4.29
Rot. Bonds7

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

(E)-3-(3,5-difluoro-4-methoxyphenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 10110183) has the molecular formula C20H20F2O5 and a molecular weight of 378.37 g/mol. Its IUPAC name is (E)-3-(3,5-difluoro-4-methoxyphenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-difluoro-4-methoxyphenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID10110183
Molecular FormulaC20H20F2O5
Molecular Weight378.37 g/mol
Exact Mass378.13
IUPAC Name(E)-3-(3,5-difluoro-4-methoxyphenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C(C)=C/c2cc(F)c(OC)c(F)c2)cc(OC)c1OC
InChIInChI=1S/C20H20F2O5/c1-11(6-12-7-14(21)19(26-4)15(22)8-12)18(23)13-9-16(24-2)20(27-5)17(10-13)25-3/h6-10H,1-5H3/b11-6+
InChIKeyMGLLAZHPNFGNFM-IZZDOVSWSA-N
XLogP4.29
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 54.29
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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Related Compounds

Tangeretin
CID 68077
Nobiletin
CID 72344
3,4,5-Trimethoxybenzoic Acid
CID 8357
Acetosyringone
CID 17198
Metochalcone
CID 6063342
Licochalcone B
CID 5318999
Pentamethylquercetin
CID 97332
3,4,5-Trimethoxybenzaldehyde
CID 6858
Methyl 3,4,5-trimethoxybenzoate
CID 15956
Sinensetin
CID 145659
Cabreuvin
CID 628528
5,6,7-Trimethoxy-2-phenyl-4H-1-benzopyran-4-one
CID 442583

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-difluoro-4-methoxyphenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-difluoro-4-methoxyphenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 10110183) is (E)-3-(3,5-difluoro-4-methoxyphenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-difluoro-4-methoxyphenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-difluoro-4-methoxyphenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C(C)=C/c2cc(F)c(OC)c(F)c2)cc(OC)c1OC.
What is the InChIKey of (E)-3-(3,5-difluoro-4-methoxyphenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is MGLLAZHPNFGNFM-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H20F2O5/c1-11(6-12-7-14(21)19(26-4)15(22)8-12)18(23)13-9-16(24-2)20(27-5)17(10-13)25-3/h6-10H,1-5H3/b11-6+.
What are the key properties of (E)-3-(3,5-difluoro-4-methoxyphenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-(3,5-difluoro-4-methoxyphenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 378.37 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-difluoro-4-methoxyphenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 10110183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).