[3-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate

C22H22O6 — CID 141209141

IUPAC[3-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)Oc1cccc(/C=C/C(=O)OCC(C)C)c1
InChIInChI=1S/C22H22O6/c1-15(2)14-26-21(24)12-11-17-7-6-8-18(13-17)28-22(25)19-9-4-5-10-20(19)27-16(3)23/h4-13,15H,14H2,1-3H3/b12-11+
InChIKeyVWAWLHCJQHEELO-VAWYXSNFSA-N
MW382.41 g/mol
LogP4.04
Rot. Bonds7

About [3-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate

[3-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate (PubChem CID 141209141) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is [3-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate.

Molecular Properties

Compound Name[3-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate
PubChem CID141209141
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name[3-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)Oc1cccc(/C=C/C(=O)OCC(C)C)c1
InChIInChI=1S/C22H22O6/c1-15(2)14-26-21(24)12-11-17-7-6-8-18(13-17)28-22(25)19-9-4-5-10-20(19)27-16(3)23/h4-13,15H,14H2,1-3H3/b12-11+
InChIKeyVWAWLHCJQHEELO-VAWYXSNFSA-N
XLogP4.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.04
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'}

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Related Compounds

2-O-(3-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91719768
[3-(2-acetyloxybenzoyl)oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate
CID 118227225
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate
CID 141046408
[4-[(E)-3-(4-bromobutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-acetyloxybenzoate
CID 68925882
[3-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate
CID 3509711
[3-[(1Z,4Z)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 92532658
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356080
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356079
2-methylpropyl (E)-3-[3-amino-4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 135207774
2-methylpropyl 3-(4-formyloxy-3-methoxyphenyl)prop-2-enoate
CID 174896594
ethyl 3-[3-(2-fluorophenoxy)phenyl]prop-2-enoate
CID 67788155
[4-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate
CID 122185034

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate?
The IUPAC name of [3-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate (CID 141209141) is [3-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate.
What is the SMILES notation for [3-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate?
The canonical SMILES for [3-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)Oc1cccc(/C=C/C(=O)OCC(C)C)c1.
What is the InChIKey of [3-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate?
The InChIKey is VWAWLHCJQHEELO-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H22O6/c1-15(2)14-26-21(24)12-11-17-7-6-8-18(13-17)28-22(25)19-9-4-5-10-20(19)27-16(3)23/h4-13,15H,14H2,1-3H3/b12-11+.
What are the key properties of [3-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate?
[3-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate has a molecular weight of 382.41 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate is sourced from PubChem (CID 141209141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).