1-phenyl-3-(2,3,4-triethoxyphenyl)prop-2-en-1-one

C21H24O4 — CID 70287765

IUPAC1-phenyl-3-(2,3,4-triethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C=CC(=O)c2ccccc2)c(OCC)c1OCC
InChIInChI=1S/C21H24O4/c1-4-23-19-15-13-17(20(24-5-2)21(19)25-6-3)12-14-18(22)16-10-8-7-9-11-16/h7-15H,4-6H2,1-3H3
InChIKeyGBCYXYDAFHURLY-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.78
Rot. Bonds9

About 1-phenyl-3-(2,3,4-triethoxyphenyl)prop-2-en-1-one

1-phenyl-3-(2,3,4-triethoxyphenyl)prop-2-en-1-one (PubChem CID 70287765) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 1-phenyl-3-(2,3,4-triethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-phenyl-3-(2,3,4-triethoxyphenyl)prop-2-en-1-one
PubChem CID70287765
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name1-phenyl-3-(2,3,4-triethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C=CC(=O)c2ccccc2)c(OCC)c1OCC
InChIInChI=1S/C21H24O4/c1-4-23-19-15-13-17(20(24-5-2)21(19)25-6-3)12-14-18(22)16-10-8-7-9-11-16/h7-15H,4-6H2,1-3H3
InChIKeyGBCYXYDAFHURLY-UHFFFAOYSA-N
XLogP4.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.78
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-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54454091
(E)-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 39369360
1-(4-ethoxyphenyl)-3-naphthalen-1-ylprop-2-en-1-one
CID 2880362
3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 78787127
ethyl 2-[2-(3-oxo-3-phenylprop-1-enyl)phenoxy]acetate
CID 141232127
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 19541408
(E)-3-(4-ethoxy-2,3-difluorophenyl)prop-2-enoic acid
CID 46737624
2-[2-ethoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-N,N-dimethylacetamide
CID 8832683
(E)-3-[3-ethoxy-4-(2-phenylethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50884823
3-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-phenylprop-2-en-1-one
CID 2930717
5-ethoxy-2-[(E)-3-oxo-3-phenylprop-1-enyl]-1H-pyridin-4-one
CID 67622819
(E)-3-(2-methoxynaphthalen-1-yl)-1-phenylprop-2-en-1-one
CID 5351689

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(2,3,4-triethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-phenyl-3-(2,3,4-triethoxyphenyl)prop-2-en-1-one (CID 70287765) is 1-phenyl-3-(2,3,4-triethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-phenyl-3-(2,3,4-triethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-phenyl-3-(2,3,4-triethoxyphenyl)prop-2-en-1-one is CCOc1ccc(C=CC(=O)c2ccccc2)c(OCC)c1OCC.
What is the InChIKey of 1-phenyl-3-(2,3,4-triethoxyphenyl)prop-2-en-1-one?
The InChIKey is GBCYXYDAFHURLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-4-23-19-15-13-17(20(24-5-2)21(19)25-6-3)12-14-18(22)16-10-8-7-9-11-16/h7-15H,4-6H2,1-3H3.
What are the key properties of 1-phenyl-3-(2,3,4-triethoxyphenyl)prop-2-en-1-one?
1-phenyl-3-(2,3,4-triethoxyphenyl)prop-2-en-1-one has a molecular weight of 340.42 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(2,3,4-triethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 70287765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).