(3-oxo-3-phenylprop-1-enyl) 4-methoxybenzoate

C17H14O4 — CID 2825584

IUPAC(3-oxo-3-phenylprop-1-enyl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC=CC(=O)c2ccccc2)cc1
InChIInChI=1S/C17H14O4/c1-20-15-9-7-14(8-10-15)17(19)21-12-11-16(18)13-5-3-2-4-6-13/h2-12H,1H3
InChIKeyKRFJGIQNGZSYBR-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.25
Rot. Bonds5

About (3-oxo-3-phenylprop-1-enyl) 4-methoxybenzoate

(3-oxo-3-phenylprop-1-enyl) 4-methoxybenzoate (PubChem CID 2825584) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is (3-oxo-3-phenylprop-1-enyl) 4-methoxybenzoate.

Molecular Properties

Compound Name(3-oxo-3-phenylprop-1-enyl) 4-methoxybenzoate
PubChem CID2825584
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name(3-oxo-3-phenylprop-1-enyl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC=CC(=O)c2ccccc2)cc1
InChIInChI=1S/C17H14O4/c1-20-15-9-7-14(8-10-15)17(19)21-12-11-16(18)13-5-3-2-4-6-13/h2-12H,1H3
InChIKeyKRFJGIQNGZSYBR-UHFFFAOYSA-N
XLogP3.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(Z)-3-methylbut-1-enyl] 4-methoxybenzoate
CID 135086590
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate
CID 5088437
2-methoxyethenyl benzoate
CID 68559568
anisole;methyl 4-methoxybenzoate
CID 158093995
(2E,4E)-5-(4-methoxyphenyl)-1-phenylpenta-2,4-dien-1-one
CID 10539553
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3292811
2-ethoxyethenyl 4-methoxybenzoate
CID 123217452
[(1Z,3Z)-4-methoxybuta-1,3-dienyl] benzoate
CID 102600427
3-chloro-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27468
[(Z)-prop-1-enyl] benzoate
CID 11412549
(E)-1-(4-chlorophenyl)-3-(4-methoxyphenoxy)prop-2-en-1-one
CID 27014118
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299

Frequently Asked Questions

What is the IUPAC name of (3-oxo-3-phenylprop-1-enyl) 4-methoxybenzoate?
The IUPAC name of (3-oxo-3-phenylprop-1-enyl) 4-methoxybenzoate (CID 2825584) is (3-oxo-3-phenylprop-1-enyl) 4-methoxybenzoate.
What is the SMILES notation for (3-oxo-3-phenylprop-1-enyl) 4-methoxybenzoate?
The canonical SMILES for (3-oxo-3-phenylprop-1-enyl) 4-methoxybenzoate is COc1ccc(C(=O)OC=CC(=O)c2ccccc2)cc1.
What is the InChIKey of (3-oxo-3-phenylprop-1-enyl) 4-methoxybenzoate?
The InChIKey is KRFJGIQNGZSYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4/c1-20-15-9-7-14(8-10-15)17(19)21-12-11-16(18)13-5-3-2-4-6-13/h2-12H,1H3.
What are the key properties of (3-oxo-3-phenylprop-1-enyl) 4-methoxybenzoate?
(3-oxo-3-phenylprop-1-enyl) 4-methoxybenzoate has a molecular weight of 282.30 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-3-phenylprop-1-enyl) 4-methoxybenzoate is sourced from PubChem (CID 2825584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).