(E)-1-(2,6-dimethoxyphenyl)-3-(2,4,6-trimethylphenyl)prop-2-en-1-one

C20H22O3 — CID 16754159

IUPAC(E)-1-(2,6-dimethoxyphenyl)-3-(2,4,6-trimethylphenyl)prop-2-en-1-one
SMILESCOc1cccc(OC)c1C(=O)/C=C/c1c(C)cc(C)cc1C
InChIInChI=1S/C20H22O3/c1-13-11-14(2)16(15(3)12-13)9-10-17(21)20-18(22-4)7-6-8-19(20)23-5/h6-12H,1-5H3/b10-9+
InChIKeyMOJKIVYCXWANRO-MDZDMXLPSA-N
MW310.39 g/mol
LogP4.53
Rot. Bonds5

About (E)-1-(2,6-dimethoxyphenyl)-3-(2,4,6-trimethylphenyl)prop-2-en-1-one

(E)-1-(2,6-dimethoxyphenyl)-3-(2,4,6-trimethylphenyl)prop-2-en-1-one (PubChem CID 16754159) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is (E)-1-(2,6-dimethoxyphenyl)-3-(2,4,6-trimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,6-dimethoxyphenyl)-3-(2,4,6-trimethylphenyl)prop-2-en-1-one
PubChem CID16754159
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name(E)-1-(2,6-dimethoxyphenyl)-3-(2,4,6-trimethylphenyl)prop-2-en-1-one
SMILESCOc1cccc(OC)c1C(=O)/C=C/c1c(C)cc(C)cc1C
InChIInChI=1S/C20H22O3/c1-13-11-14(2)16(15(3)12-13)9-10-17(21)20-18(22-4)7-6-8-19(20)23-5/h6-12H,1-5H3/b10-9+
InChIKeyMOJKIVYCXWANRO-MDZDMXLPSA-N
XLogP4.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-1-(2,6-dimethoxyphenyl)-3-(2,4,6-trimethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,6-dimethoxyphenyl)-3-(2,4,6-trimethylphenyl)prop-2-en-1-one (CID 16754159) is (E)-1-(2,6-dimethoxyphenyl)-3-(2,4,6-trimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,6-dimethoxyphenyl)-3-(2,4,6-trimethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,6-dimethoxyphenyl)-3-(2,4,6-trimethylphenyl)prop-2-en-1-one is COc1cccc(OC)c1C(=O)/C=C/c1c(C)cc(C)cc1C.
What is the InChIKey of (E)-1-(2,6-dimethoxyphenyl)-3-(2,4,6-trimethylphenyl)prop-2-en-1-one?
The InChIKey is MOJKIVYCXWANRO-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H22O3/c1-13-11-14(2)16(15(3)12-13)9-10-17(21)20-18(22-4)7-6-8-19(20)23-5/h6-12H,1-5H3/b10-9+.
What are the key properties of (E)-1-(2,6-dimethoxyphenyl)-3-(2,4,6-trimethylphenyl)prop-2-en-1-one?
(E)-1-(2,6-dimethoxyphenyl)-3-(2,4,6-trimethylphenyl)prop-2-en-1-one has a molecular weight of 310.39 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,6-dimethoxyphenyl)-3-(2,4,6-trimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 16754159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).