3-(3-ethylphenyl)-2-(2-methylpropoxy)-1-phenylprop-2-en-1-one

C21H24O2 — CID 70291822

IUPAC3-(3-ethylphenyl)-2-(2-methylpropoxy)-1-phenylprop-2-en-1-one
SMILESCCc1cccc(C=C(OCC(C)C)C(=O)c2ccccc2)c1
InChIInChI=1S/C21H24O2/c1-4-17-9-8-10-18(13-17)14-20(23-15-16(2)3)21(22)19-11-6-5-7-12-19/h5-14,16H,4,15H2,1-3H3
InChIKeyMYVRVOHPHCPHKT-UHFFFAOYSA-N
MW308.42 g/mol
LogP5.15
Rot. Bonds7

About 3-(3-ethylphenyl)-2-(2-methylpropoxy)-1-phenylprop-2-en-1-one

3-(3-ethylphenyl)-2-(2-methylpropoxy)-1-phenylprop-2-en-1-one (PubChem CID 70291822) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 3-(3-ethylphenyl)-2-(2-methylpropoxy)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-(3-ethylphenyl)-2-(2-methylpropoxy)-1-phenylprop-2-en-1-one
PubChem CID70291822
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name3-(3-ethylphenyl)-2-(2-methylpropoxy)-1-phenylprop-2-en-1-one
SMILESCCc1cccc(C=C(OCC(C)C)C(=O)c2ccccc2)c1
InChIInChI=1S/C21H24O2/c1-4-17-9-8-10-18(13-17)14-20(23-15-16(2)3)21(22)19-11-6-5-7-12-19/h5-14,16H,4,15H2,1-3H3
InChIKeyMYVRVOHPHCPHKT-UHFFFAOYSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylphenyl)-2-(2-methylpropoxy)-1-phenylprop-2-en-1-one?
The IUPAC name of 3-(3-ethylphenyl)-2-(2-methylpropoxy)-1-phenylprop-2-en-1-one (CID 70291822) is 3-(3-ethylphenyl)-2-(2-methylpropoxy)-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-(3-ethylphenyl)-2-(2-methylpropoxy)-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-(3-ethylphenyl)-2-(2-methylpropoxy)-1-phenylprop-2-en-1-one is CCc1cccc(C=C(OCC(C)C)C(=O)c2ccccc2)c1.
What is the InChIKey of 3-(3-ethylphenyl)-2-(2-methylpropoxy)-1-phenylprop-2-en-1-one?
The InChIKey is MYVRVOHPHCPHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2/c1-4-17-9-8-10-18(13-17)14-20(23-15-16(2)3)21(22)19-11-6-5-7-12-19/h5-14,16H,4,15H2,1-3H3.
What are the key properties of 3-(3-ethylphenyl)-2-(2-methylpropoxy)-1-phenylprop-2-en-1-one?
3-(3-ethylphenyl)-2-(2-methylpropoxy)-1-phenylprop-2-en-1-one has a molecular weight of 308.42 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylphenyl)-2-(2-methylpropoxy)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 70291822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).