3-(3,4,5-trimethoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one

C21H24O4 — CID 2897593

IUPAC3-(3,4,5-trimethoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2cc(C)c(C)cc2C)cc(OC)c1OC
InChIInChI=1S/C21H24O4/c1-13-9-15(3)17(10-14(13)2)18(22)8-7-16-11-19(23-4)21(25-6)20(12-16)24-5/h7-12H,1-6H3
InChIKeySAFGGFQKQGZUTJ-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.53
Rot. Bonds6

About 3-(3,4,5-trimethoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one

3-(3,4,5-trimethoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one (PubChem CID 2897593) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 3-(3,4,5-trimethoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,4,5-trimethoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one
PubChem CID2897593
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name3-(3,4,5-trimethoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2cc(C)c(C)cc2C)cc(OC)c1OC
InChIInChI=1S/C21H24O4/c1-13-9-15(3)17(10-14(13)2)18(22)8-7-16-11-19(23-4)21(25-6)20(12-16)24-5/h7-12H,1-6H3
InChIKeySAFGGFQKQGZUTJ-UHFFFAOYSA-N
XLogP4.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.53
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

1-(4-hydroxy-2-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4257419
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
(E)-1-(4-methoxy-3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10712323
3-(4-methoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 3441199
(Z)-1-(2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 92909031
(E)-1-(2-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 12701089
(E)-1-(4-tert-butylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515639
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 66871110
CID 46855338
CID 46855338
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 6218970
(E)-1-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 68889303
3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3980689

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,5-trimethoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(3,4,5-trimethoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one (CID 2897593) is 3-(3,4,5-trimethoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(3,4,5-trimethoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(3,4,5-trimethoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one is COc1cc(C=CC(=O)c2cc(C)c(C)cc2C)cc(OC)c1OC.
What is the InChIKey of 3-(3,4,5-trimethoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one?
The InChIKey is SAFGGFQKQGZUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-13-9-15(3)17(10-14(13)2)18(22)8-7-16-11-19(23-4)21(25-6)20(12-16)24-5/h7-12H,1-6H3.
What are the key properties of 3-(3,4,5-trimethoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one?
3-(3,4,5-trimethoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one has a molecular weight of 340.42 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,5-trimethoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 2897593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).