[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-methoxybenzoate

C23H18O4 — CID 5088439

IUPAC[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccccc1C=CC(=O)c1ccccc1
InChIInChI=1S/C23H18O4/c1-26-22-14-8-6-12-19(22)23(25)27-21-13-7-5-11-18(21)15-16-20(24)17-9-3-2-4-10-17/h2-16H,1H3
InChIKeyIAFJAEJFIHUSLR-UHFFFAOYSA-N
MW358.39 g/mol
LogP4.81
Rot. Bonds6

About [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-methoxybenzoate

[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-methoxybenzoate (PubChem CID 5088439) has the molecular formula C23H18O4 and a molecular weight of 358.39 g/mol. Its IUPAC name is [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-methoxybenzoate
PubChem CID5088439
Molecular FormulaC23H18O4
Molecular Weight358.39 g/mol
Exact Mass358.12
IUPAC Name[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccccc1C=CC(=O)c1ccccc1
InChIInChI=1S/C23H18O4/c1-26-22-14-8-6-12-19(22)23(25)27-21-13-7-5-11-18(21)15-16-20(24)17-9-3-2-4-10-17/h2-16H,1H3
InChIKeyIAFJAEJFIHUSLR-UHFFFAOYSA-N
XLogP4.81
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 ≤ 54.81
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

[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate
CID 3498257
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3,4,5-trimethoxybenzoate
CID 5089760
[2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methoxybenzoate
CID 6125226
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3292811
[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 5090250
[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 6125318
(E)-3-(2-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 6262995
[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate
CID 6123955
[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate
CID 3506208
[2-methoxy-6-(3-oxo-3-phenylprop-1-enyl)phenyl] N,N-dimethylcarbamate
CID 4901706
[2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] acetate
CID 71385450

Frequently Asked Questions

What is the IUPAC name of [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-methoxybenzoate?
The IUPAC name of [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-methoxybenzoate (CID 5088439) is [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-methoxybenzoate.
What is the SMILES notation for [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-methoxybenzoate?
The canonical SMILES for [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-methoxybenzoate is COc1ccccc1C(=O)Oc1ccccc1C=CC(=O)c1ccccc1.
What is the InChIKey of [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-methoxybenzoate?
The InChIKey is IAFJAEJFIHUSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O4/c1-26-22-14-8-6-12-19(22)23(25)27-21-13-7-5-11-18(21)15-16-20(24)17-9-3-2-4-10-17/h2-16H,1H3.
What are the key properties of [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-methoxybenzoate?
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-methoxybenzoate has a molecular weight of 358.39 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-methoxybenzoate is sourced from PubChem (CID 5088439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).