2-butyl-1-phenyl-3-(4-prop-2-enoxyphenyl)propane-1,3-dione

C22H24O3 — CID 142717062

IUPAC2-butyl-1-phenyl-3-(4-prop-2-enoxyphenyl)propane-1,3-dione
SMILESC=CCOc1ccc(C(=O)C(CCCC)C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H24O3/c1-3-5-11-20(21(23)17-9-7-6-8-10-17)22(24)18-12-14-19(15-13-18)25-16-4-2/h4,6-10,12-15,20H,2-3,5,11,16H2,1H3
InChIKeyFJCWLTWLXSTFMJ-UHFFFAOYSA-N
MW336.43 g/mol
LogP5.12
Rot. Bonds10

About 2-butyl-1-phenyl-3-(4-prop-2-enoxyphenyl)propane-1,3-dione

2-butyl-1-phenyl-3-(4-prop-2-enoxyphenyl)propane-1,3-dione (PubChem CID 142717062) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is 2-butyl-1-phenyl-3-(4-prop-2-enoxyphenyl)propane-1,3-dione.

Molecular Properties

Compound Name2-butyl-1-phenyl-3-(4-prop-2-enoxyphenyl)propane-1,3-dione
PubChem CID142717062
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Name2-butyl-1-phenyl-3-(4-prop-2-enoxyphenyl)propane-1,3-dione
SMILESC=CCOc1ccc(C(=O)C(CCCC)C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H24O3/c1-3-5-11-20(21(23)17-9-7-6-8-10-17)22(24)18-12-14-19(15-13-18)25-16-4-2/h4,6-10,12-15,20H,2-3,5,11,16H2,1H3
InChIKeyFJCWLTWLXSTFMJ-UHFFFAOYSA-N
XLogP5.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.43
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1-oxo-1-phenylpropan-2-yl) 4-prop-2-enoxybenzoate
CID 55569795
benzene;4-prop-2-enoxybenzoic acid
CID 174857047
N-[(E)-1-phenylethylideneamino]-4-prop-2-enoxybenzamide
CID 6232405
1-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)ethane-1,2-dione
CID 129074944
(2S)-2-[(4-prop-2-enoxybenzoyl)amino]pentanoic acid
CID 107564291
[1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-octoxyphenyl)benzoate
CID 19810151
N-[(2-methyl-1-phenylpropylidene)amino]-4-prop-2-enoxybenzamide
CID 4982210
(E)-3-(2,6-dibutoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 18178864
1-(4-butoxyphenyl)-2-phenylpropan-1-one
CID 101074435
2-benzoyldodecanamide
CID 87280750
N-[(2R)-4-phenylbutan-2-yl]-4-prop-2-enoxybenzamide
CID 40746031
prop-2-enoic acid;prop-2-enoxybenzene
CID 174376278

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-phenyl-3-(4-prop-2-enoxyphenyl)propane-1,3-dione?
The IUPAC name of 2-butyl-1-phenyl-3-(4-prop-2-enoxyphenyl)propane-1,3-dione (CID 142717062) is 2-butyl-1-phenyl-3-(4-prop-2-enoxyphenyl)propane-1,3-dione.
What is the SMILES notation for 2-butyl-1-phenyl-3-(4-prop-2-enoxyphenyl)propane-1,3-dione?
The canonical SMILES for 2-butyl-1-phenyl-3-(4-prop-2-enoxyphenyl)propane-1,3-dione is C=CCOc1ccc(C(=O)C(CCCC)C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-butyl-1-phenyl-3-(4-prop-2-enoxyphenyl)propane-1,3-dione?
The InChIKey is FJCWLTWLXSTFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3/c1-3-5-11-20(21(23)17-9-7-6-8-10-17)22(24)18-12-14-19(15-13-18)25-16-4-2/h4,6-10,12-15,20H,2-3,5,11,16H2,1H3.
What are the key properties of 2-butyl-1-phenyl-3-(4-prop-2-enoxyphenyl)propane-1,3-dione?
2-butyl-1-phenyl-3-(4-prop-2-enoxyphenyl)propane-1,3-dione has a molecular weight of 336.43 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-phenyl-3-(4-prop-2-enoxyphenyl)propane-1,3-dione is sourced from PubChem (CID 142717062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).