1-[4-(4-benzoylcyclohexa-1,5-dien-1-yl)oxyphenyl]-2-methylprop-2-en-1-one

C23H20O3 — CID 123619830

IUPAC1-[4-(4-benzoylcyclohexa-1,5-dien-1-yl)oxyphenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OC2=CCC(C(=O)c3ccccc3)C=C2)cc1
InChIInChI=1S/C23H20O3/c1-16(2)22(24)18-8-12-20(13-9-18)26-21-14-10-19(11-15-21)23(25)17-6-4-3-5-7-17/h3-10,12-15,19H,1,11H2,2H3
InChIKeyIKGCFRSBRGACJT-UHFFFAOYSA-N
MW344.41 g/mol
LogP5.17
Rot. Bonds6

About 1-[4-(4-benzoylcyclohexa-1,5-dien-1-yl)oxyphenyl]-2-methylprop-2-en-1-one

1-[4-(4-benzoylcyclohexa-1,5-dien-1-yl)oxyphenyl]-2-methylprop-2-en-1-one (PubChem CID 123619830) has the molecular formula C23H20O3 and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-[4-(4-benzoylcyclohexa-1,5-dien-1-yl)oxyphenyl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(4-benzoylcyclohexa-1,5-dien-1-yl)oxyphenyl]-2-methylprop-2-en-1-one
PubChem CID123619830
Molecular FormulaC23H20O3
Molecular Weight344.41 g/mol
Exact Mass344.14
IUPAC Name1-[4-(4-benzoylcyclohexa-1,5-dien-1-yl)oxyphenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OC2=CCC(C(=O)c3ccccc3)C=C2)cc1
InChIInChI=1S/C23H20O3/c1-16(2)22(24)18-8-12-20(13-9-18)26-21-14-10-19(11-15-21)23(25)17-6-4-3-5-7-17/h3-10,12-15,19H,1,11H2,2H3
InChIKeyIKGCFRSBRGACJT-UHFFFAOYSA-N
XLogP5.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.41
LogP ≤ 55.17
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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Related Compounds

(4-ethylcyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 163691042
1-[4-[4-[4-(4-methylcyclohexa-1,5-dien-1-yl)oxyphenoxy]benzoyl]phenyl]ethanone
CID 145108825
[4-[4-[4-(4-methoxybenzoyl)phenoxy]benzoyl]phenyl]-(4-methylcyclohexa-2,4-dien-1-yl)methanone
CID 90334661
1-(4-methoxyphenyl)-2-methylidene-3-phenylpropane-1,3-dione
CID 15785953
[4-[(1E,3E)-4-methoxyhexa-1,3,5-trienoxy]cyclohexa-2,4-dien-1-yl]-(4-methylphenyl)methanone
CID 163854210
2-methylidene-1-phenylbutane-1,3-dione
CID 11344281
1-[3-[2-oxo-2-(4-phenoxyphenyl)acetyl]phenyl]-2-(4-phenoxyphenyl)ethane-1,2-dione
CID 20508401
[4-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]oxybenzene
CID 130196435
oxiran-2-yl-(4-phenoxyphenyl)methanone
CID 116826428
[4-[4-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 14669951
ethane;1-phenylpropane-1,2-dione
CID 91588764
1-(3-benzoylphenyl)-2-methylprop-2-en-1-one
CID 173413360

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzoylcyclohexa-1,5-dien-1-yl)oxyphenyl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[4-(4-benzoylcyclohexa-1,5-dien-1-yl)oxyphenyl]-2-methylprop-2-en-1-one (CID 123619830) is 1-[4-(4-benzoylcyclohexa-1,5-dien-1-yl)oxyphenyl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[4-(4-benzoylcyclohexa-1,5-dien-1-yl)oxyphenyl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[4-(4-benzoylcyclohexa-1,5-dien-1-yl)oxyphenyl]-2-methylprop-2-en-1-one is C=C(C)C(=O)c1ccc(OC2=CCC(C(=O)c3ccccc3)C=C2)cc1.
What is the InChIKey of 1-[4-(4-benzoylcyclohexa-1,5-dien-1-yl)oxyphenyl]-2-methylprop-2-en-1-one?
The InChIKey is IKGCFRSBRGACJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O3/c1-16(2)22(24)18-8-12-20(13-9-18)26-21-14-10-19(11-15-21)23(25)17-6-4-3-5-7-17/h3-10,12-15,19H,1,11H2,2H3.
What are the key properties of 1-[4-(4-benzoylcyclohexa-1,5-dien-1-yl)oxyphenyl]-2-methylprop-2-en-1-one?
1-[4-(4-benzoylcyclohexa-1,5-dien-1-yl)oxyphenyl]-2-methylprop-2-en-1-one has a molecular weight of 344.41 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzoylcyclohexa-1,5-dien-1-yl)oxyphenyl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 123619830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).