(E)-3-(4-fluorophenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one

C20H21FO4 — CID 169018324

IUPAC(E)-3-(4-fluorophenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
SMILESCOc1c(C)c(OC)c(C(=O)/C=C/c2ccc(F)cc2)c(OC)c1C
InChIInChI=1S/C20H21FO4/c1-12-18(23-3)13(2)20(25-5)17(19(12)24-4)16(22)11-8-14-6-9-15(21)10-7-14/h6-11H,1-5H3/b11-8+
InChIKeyUCVZANXECNWMEJ-DHZHZOJOSA-N
MW344.38 g/mol
LogP4.36
Rot. Bonds6

About (E)-3-(4-fluorophenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one

(E)-3-(4-fluorophenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one (PubChem CID 169018324) has the molecular formula C20H21FO4 and a molecular weight of 344.38 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
PubChem CID169018324
Molecular FormulaC20H21FO4
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Name(E)-3-(4-fluorophenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
SMILESCOc1c(C)c(OC)c(C(=O)/C=C/c2ccc(F)cc2)c(OC)c1C
InChIInChI=1S/C20H21FO4/c1-12-18(23-3)13(2)20(25-5)17(19(12)24-4)16(22)11-8-14-6-9-15(21)10-7-14/h6-11H,1-5H3/b11-8+
InChIKeyUCVZANXECNWMEJ-DHZHZOJOSA-N
XLogP4.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 54.36
H-Bond Donors ≤ 50
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-(4-hydroxyphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 169018349
(E)-3-(4-phosphanylphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 170079748
(E)-1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one
CID 132536610
(E)-3-(3,4-difluorophenyl)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 169018344
(E)-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]-3-(4-hydroxysulfanylphenyl)prop-2-en-1-one
CID 169018392
3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]prop-2-en-1-one
CID 169018338
3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 2880774
(4-fluorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 1328070
(4-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 724778
(4-methoxyphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 724777
(E)-1-(4-fluorophenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8856159
[(E)-3-(4-fluorophenyl)prop-2-enoyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 11726774

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluorophenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one (CID 169018324) is (E)-3-(4-fluorophenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluorophenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one is COc1c(C)c(OC)c(C(=O)/C=C/c2ccc(F)cc2)c(OC)c1C.
What is the InChIKey of (E)-3-(4-fluorophenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one?
The InChIKey is UCVZANXECNWMEJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H21FO4/c1-12-18(23-3)13(2)20(25-5)17(19(12)24-4)16(22)11-8-14-6-9-15(21)10-7-14/h6-11H,1-5H3/b11-8+.
What are the key properties of (E)-3-(4-fluorophenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one?
(E)-3-(4-fluorophenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one has a molecular weight of 344.38 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 169018324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).