[2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate

C21H20O7 — CID 70191782

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate
SMILESCOC=C(Oc1ccccc1C(=O)OCC(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C21H20O7/c1-14-8-10-15(11-9-14)17(22)12-27-20(23)16-6-4-5-7-18(16)28-19(13-25-2)21(24)26-3/h4-11,13H,12H2,1-3H3
InChIKeySMCPIWMJIQMLBQ-UHFFFAOYSA-N
MW384.38 g/mol
LogP3.07
Rot. Bonds8

About [2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate

[2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate (PubChem CID 70191782) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate
PubChem CID70191782
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate
SMILESCOC=C(Oc1ccccc1C(=O)OCC(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C21H20O7/c1-14-8-10-15(11-9-14)17(22)12-27-20(23)16-6-4-5-7-18(16)28-19(13-25-2)21(24)26-3/h4-11,13H,12H2,1-3H3
InChIKeySMCPIWMJIQMLBQ-UHFFFAOYSA-N
XLogP3.07
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

phenacyl 5-chloro-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
CID 70194027
[2-(4-methylphenyl)-2-oxoethyl] 2-acetamidobenzoate
CID 955166
[2-(2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7811189
[2-oxo-2-(4-phenylphenyl)ethyl] 2-ethoxybenzoate
CID 7758309
[2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate
CID 789329
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-methoxybenzoate
CID 7560736
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7626940
[2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate
CID 815642
dimethyl (Z)-2-(2-methoxycarbonylphenoxy)but-2-enedioate
CID 15941611
[2-(4-methylphenyl)-2-oxoethyl] 2-aminopyridin-1-ium-3-carboxylate
CID 2340347
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-methoxybenzoate
CID 19645428
[2-(4-acetamidophenyl)-2-oxoethyl] 2-ethoxybenzoate
CID 18075363

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate (CID 70191782) is [2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate is COC=C(Oc1ccccc1C(=O)OCC(=O)c1ccc(C)cc1)C(=O)OC.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate?
The InChIKey is SMCPIWMJIQMLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O7/c1-14-8-10-15(11-9-14)17(22)12-27-20(23)16-6-4-5-7-18(16)28-19(13-25-2)21(24)26-3/h4-11,13H,12H2,1-3H3.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate?
[2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate has a molecular weight of 384.38 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate is sourced from PubChem (CID 70191782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).