(4-benzoylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate

C23H18O4 — CID 43910920

IUPAC(4-benzoylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc(C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C23H18O4/c1-26-20-12-7-17(8-13-20)9-16-22(24)27-21-14-10-19(11-15-21)23(25)18-5-3-2-4-6-18/h2-16H,1H3/b16-9+
InChIKeyRMPUEUMREPFJIO-CXUHLZMHSA-N
MW358.39 g/mol
LogP4.55
Rot. Bonds6

About (4-benzoylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate

(4-benzoylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 43910920) has the molecular formula C23H18O4 and a molecular weight of 358.39 g/mol. Its IUPAC name is (4-benzoylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-benzoylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID43910920
Molecular FormulaC23H18O4
Molecular Weight358.39 g/mol
Exact Mass358.12
IUPAC Name(4-benzoylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc(C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C23H18O4/c1-26-20-12-7-17(8-13-20)9-16-22(24)27-21-14-10-19(11-15-21)23(25)18-5-3-2-4-6-18/h2-16H,1H3/b16-9+
InChIKeyRMPUEUMREPFJIO-CXUHLZMHSA-N
XLogP4.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] (Z)-3-(4-methoxyphenyl)prop-2-enoate
CID 51521387
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
phenyl (E)-3-[4-(4-hydroxybenzoyl)phenyl]prop-2-enoate
CID 118353282
naphthalen-2-yl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 886279
(4-formylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 71945324
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
(4-fluorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 1328070
(4-methoxyphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 724777
(4-aminophenyl) (E)-3-[4-[4-[(E)-3-(4-aminophenoxy)-3-oxoprop-1-enyl]benzoyl]phenyl]prop-2-enoate
CID 90399468
(4-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 724778
[4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate
CID 92529146
[(Z)-[amino(phenyl)methylidene]amino] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 19289952

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of (4-benzoylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 43910920) is (4-benzoylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-benzoylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-benzoylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)Oc2ccc(C(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of (4-benzoylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is RMPUEUMREPFJIO-CXUHLZMHSA-N. The full InChI is InChI=1S/C23H18O4/c1-26-20-12-7-17(8-13-20)9-16-22(24)27-21-14-10-19(11-15-21)23(25)18-5-3-2-4-6-18/h2-16H,1H3/b16-9+.
What are the key properties of (4-benzoylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate?
(4-benzoylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 358.39 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 43910920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).