[4-(2-hexa-2,4-dienoyloxyacetyl)phenyl] 3-methoxybenzoate

C22H20O6 — CID 4239385

IUPAC[4-(2-hexa-2,4-dienoyloxyacetyl)phenyl] 3-methoxybenzoate
SMILESCC=CC=CC(=O)OCC(=O)c1ccc(OC(=O)c2cccc(OC)c2)cc1
InChIInChI=1S/C22H20O6/c1-3-4-5-9-21(24)27-15-20(23)16-10-12-18(13-11-16)28-22(25)17-7-6-8-19(14-17)26-2/h3-14H,15H2,1-2H3
InChIKeyRYIZQUVVMQSTGL-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.77
Rot. Bonds8

About [4-(2-hexa-2,4-dienoyloxyacetyl)phenyl] 3-methoxybenzoate

[4-(2-hexa-2,4-dienoyloxyacetyl)phenyl] 3-methoxybenzoate (PubChem CID 4239385) has the molecular formula C22H20O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is [4-(2-hexa-2,4-dienoyloxyacetyl)phenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[4-(2-hexa-2,4-dienoyloxyacetyl)phenyl] 3-methoxybenzoate
PubChem CID4239385
Molecular FormulaC22H20O6
Molecular Weight380.40 g/mol
Exact Mass380.13
IUPAC Name[4-(2-hexa-2,4-dienoyloxyacetyl)phenyl] 3-methoxybenzoate
SMILESCC=CC=CC(=O)OCC(=O)c1ccc(OC(=O)c2cccc(OC)c2)cc1
InChIInChI=1S/C22H20O6/c1-3-4-5-9-21(24)27-15-20(23)16-10-12-18(13-11-16)28-22(25)17-7-6-8-19(14-17)26-2/h3-14H,15H2,1-2H3
InChIKeyRYIZQUVVMQSTGL-UHFFFAOYSA-N
XLogP3.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methoxyphenyl)-2-oxoethyl] hexa-2,4-dienoate
CID 3804002
[4-[2-(2,2-diphenylacetyl)oxyacetyl]phenyl] 3-methoxybenzoate
CID 3910563
[4-[2-(3-methoxybenzoyl)oxyacetyl]phenyl] furan-2-carboxylate
CID 1218467
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787979
[2-oxo-2-(4-phenylphenyl)ethyl] 3-methoxybenzoate
CID 795003
[4-[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]oxyacetyl]phenyl] 3-methoxybenzoate
CID 19646025
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] (2E,4E)-hexa-2,4-dienoate
CID 16525234
[2-(9H-fluoren-3-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 7779040
[4-[4-(3-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 3-methoxybenzoate
CID 988900
(4-cyanophenyl) 3-methoxybenzoate
CID 532539
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8023796
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] hexa-2,4-dienoate
CID 5233673

Frequently Asked Questions

What is the IUPAC name of [4-(2-hexa-2,4-dienoyloxyacetyl)phenyl] 3-methoxybenzoate?
The IUPAC name of [4-(2-hexa-2,4-dienoyloxyacetyl)phenyl] 3-methoxybenzoate (CID 4239385) is [4-(2-hexa-2,4-dienoyloxyacetyl)phenyl] 3-methoxybenzoate.
What is the SMILES notation for [4-(2-hexa-2,4-dienoyloxyacetyl)phenyl] 3-methoxybenzoate?
The canonical SMILES for [4-(2-hexa-2,4-dienoyloxyacetyl)phenyl] 3-methoxybenzoate is CC=CC=CC(=O)OCC(=O)c1ccc(OC(=O)c2cccc(OC)c2)cc1.
What is the InChIKey of [4-(2-hexa-2,4-dienoyloxyacetyl)phenyl] 3-methoxybenzoate?
The InChIKey is RYIZQUVVMQSTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O6/c1-3-4-5-9-21(24)27-15-20(23)16-10-12-18(13-11-16)28-22(25)17-7-6-8-19(14-17)26-2/h3-14H,15H2,1-2H3.
What are the key properties of [4-(2-hexa-2,4-dienoyloxyacetyl)phenyl] 3-methoxybenzoate?
[4-(2-hexa-2,4-dienoyloxyacetyl)phenyl] 3-methoxybenzoate has a molecular weight of 380.40 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hexa-2,4-dienoyloxyacetyl)phenyl] 3-methoxybenzoate is sourced from PubChem (CID 4239385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).