[4-[4-(2-oxobut-3-enyl)phenyl]phenyl] prop-2-enoate

C19H16O3 — CID 134168478

IUPAC[4-[4-(2-oxobut-3-enyl)phenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Cc1ccc(-c2ccc(OC(=O)C=C)cc2)cc1
InChIInChI=1S/C19H16O3/c1-3-17(20)13-14-5-7-15(8-6-14)16-9-11-18(12-10-16)22-19(21)4-2/h3-12H,1-2,13H2
InChIKeyNLKALKRXPLRXBV-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.74
Rot. Bonds6

About [4-[4-(2-oxobut-3-enyl)phenyl]phenyl] prop-2-enoate

[4-[4-(2-oxobut-3-enyl)phenyl]phenyl] prop-2-enoate (PubChem CID 134168478) has the molecular formula C19H16O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is [4-[4-(2-oxobut-3-enyl)phenyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[4-(2-oxobut-3-enyl)phenyl]phenyl] prop-2-enoate
PubChem CID134168478
Molecular FormulaC19H16O3
Molecular Weight292.33 g/mol
Exact Mass292.11
IUPAC Name[4-[4-(2-oxobut-3-enyl)phenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Cc1ccc(-c2ccc(OC(=O)C=C)cc2)cc1
InChIInChI=1S/C19H16O3/c1-3-17(20)13-14-5-7-15(8-6-14)16-9-11-18(12-10-16)22-19(21)4-2/h3-12H,1-2,13H2
InChIKeyNLKALKRXPLRXBV-UHFFFAOYSA-N
XLogP3.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(2-oxoethyl)phenyl] prop-2-enoate
CID 141400952
[4-[[4-[4-[[4,6-bis(4-prop-2-enoyloxyanilino)-1,3,5-triazin-2-yl]amino]anilino]-6-[[4-(2-oxobut-3-enyl)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl] prop-2-enoate
CID 159207569
[4-(4-octylphenyl)phenyl] prop-2-enoate
CID 20751952
[4-[4-[2-[4-(4-prop-2-enoyloxyphenyl)phenyl]ethyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 155219900
[4-[2-[3,5-di(prop-2-enoyloxy)phenyl]ethyl]phenyl] prop-2-enoate
CID 126633239
[4-[2-[6-[2-(4-prop-2-enoyloxyphenyl)ethyl]naphthalen-2-yl]ethyl]phenyl] prop-2-enoate
CID 121370037
[4-[4-[N-methyl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 22089909
[9-methyl-7-(2-oxobut-3-enyl)-9H-fluoren-2-yl] prop-2-enoate
CID 67472357
[4-[4-[2-[3,5-di(prop-2-enoyloxy)phenoxy]ethoxy]phenyl]phenyl] prop-2-enoate
CID 144902457
[4-[4-[N-[(4-ethenylphenyl)methyl]-4-prop-2-enoyloxyanilino]phenyl]phenyl] prop-2-enoate
CID 22089882
[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118680413
[4-[3-fluoro-5-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] prop-2-enoate
CID 67472311

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-oxobut-3-enyl)phenyl]phenyl] prop-2-enoate?
The IUPAC name of [4-[4-(2-oxobut-3-enyl)phenyl]phenyl] prop-2-enoate (CID 134168478) is [4-[4-(2-oxobut-3-enyl)phenyl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[4-(2-oxobut-3-enyl)phenyl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[4-(2-oxobut-3-enyl)phenyl]phenyl] prop-2-enoate is C=CC(=O)Cc1ccc(-c2ccc(OC(=O)C=C)cc2)cc1.
What is the InChIKey of [4-[4-(2-oxobut-3-enyl)phenyl]phenyl] prop-2-enoate?
The InChIKey is NLKALKRXPLRXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3/c1-3-17(20)13-14-5-7-15(8-6-14)16-9-11-18(12-10-16)22-19(21)4-2/h3-12H,1-2,13H2.
What are the key properties of [4-[4-(2-oxobut-3-enyl)phenyl]phenyl] prop-2-enoate?
[4-[4-(2-oxobut-3-enyl)phenyl]phenyl] prop-2-enoate has a molecular weight of 292.33 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-oxobut-3-enyl)phenyl]phenyl] prop-2-enoate is sourced from PubChem (CID 134168478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).