[4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate

C19H16O3 — CID 92529146

IUPAC[4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate
SMILESCC(=O)/C=C/c1ccc(OC(=O)/C=C\c2ccccc2)cc1
InChIInChI=1S/C19H16O3/c1-15(20)7-8-17-9-12-18(13-10-17)22-19(21)14-11-16-5-3-2-4-6-16/h2-14H,1H3/b8-7+,14-11-
InChIKeyQUEMLRMRLGWHAV-UWWXTLEHSA-N
MW292.33 g/mol
LogP3.91
Rot. Bonds5

About [4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate

[4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate (PubChem CID 92529146) has the molecular formula C19H16O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is [4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate
PubChem CID92529146
Molecular FormulaC19H16O3
Molecular Weight292.33 g/mol
Exact Mass292.11
IUPAC Name[4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate
SMILESCC(=O)/C=C/c1ccc(OC(=O)/C=C\c2ccccc2)cc1
InChIInChI=1S/C19H16O3/c1-15(20)7-8-17-9-12-18(13-10-17)22-19(21)14-11-16-5-3-2-4-6-16/h2-14H,1H3/b8-7+,14-11-
InChIKeyQUEMLRMRLGWHAV-UWWXTLEHSA-N
XLogP3.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.91
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

ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
(4-hydroxyphenyl) (E)-3-phenylprop-2-enoate
CID 639941
(4-aminophenyl) (E)-3-phenylprop-2-enoate
CID 87778224
(4-bromophenyl) 3-phenylprop-2-enoate
CID 759220
(4-phenylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 6275541
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 4105954
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
phenyl (E)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enoate
CID 89388699
[4-(bromomethyl)phenyl] 3-phenylprop-2-enoate
CID 67745574
ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate
CID 123696763

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate?
The IUPAC name of [4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate (CID 92529146) is [4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate.
What is the SMILES notation for [4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate?
The canonical SMILES for [4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate is CC(=O)/C=C/c1ccc(OC(=O)/C=C\c2ccccc2)cc1.
What is the InChIKey of [4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate?
The InChIKey is QUEMLRMRLGWHAV-UWWXTLEHSA-N. The full InChI is InChI=1S/C19H16O3/c1-15(20)7-8-17-9-12-18(13-10-17)22-19(21)14-11-16-5-3-2-4-6-16/h2-14H,1H3/b8-7+,14-11-.
What are the key properties of [4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate?
[4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate has a molecular weight of 292.33 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate is sourced from PubChem (CID 92529146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).