methyl 2-[(E)-1-oxo-1-phenylhept-2-en-3-yl]oxybenzoate

C21H22O4 — CID 11056872

IUPACmethyl 2-[(E)-1-oxo-1-phenylhept-2-en-3-yl]oxybenzoate
SMILESCCCC/C(=C\C(=O)c1ccccc1)Oc1ccccc1C(=O)OC
InChIInChI=1S/C21H22O4/c1-3-4-12-17(15-19(22)16-10-6-5-7-11-16)25-20-14-9-8-13-18(20)21(23)24-2/h5-11,13-15H,3-4,12H2,1-2H3/b17-15+
InChIKeyKBTYECLMUJHVSW-BMRADRMJSA-N
MW338.40 g/mol
LogP4.81
Rot. Bonds8

About methyl 2-[(E)-1-oxo-1-phenylhept-2-en-3-yl]oxybenzoate

methyl 2-[(E)-1-oxo-1-phenylhept-2-en-3-yl]oxybenzoate (PubChem CID 11056872) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is methyl 2-[(E)-1-oxo-1-phenylhept-2-en-3-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-1-oxo-1-phenylhept-2-en-3-yl]oxybenzoate
PubChem CID11056872
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Namemethyl 2-[(E)-1-oxo-1-phenylhept-2-en-3-yl]oxybenzoate
SMILESCCCC/C(=C\C(=O)c1ccccc1)Oc1ccccc1C(=O)OC
InChIInChI=1S/C21H22O4/c1-3-4-12-17(15-19(22)16-10-6-5-7-11-16)25-20-14-9-8-13-18(20)21(23)24-2/h5-11,13-15H,3-4,12H2,1-2H3/b17-15+
InChIKeyKBTYECLMUJHVSW-BMRADRMJSA-N
XLogP4.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.81
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

methyl 2-butanoyloxybenzoate
CID 836876
methyl 2-(2-butylphenoxy)carbonyloxybenzoate
CID 22994750
methyl benzoate;pentane
CID 142510193
methyl 2-(2-hexadecylphenoxy)carbonyloxybenzoate
CID 22994794
(2-benzoylperoxycarbonylphenyl) heptanoate
CID 53245008
[2-[(E)-hept-2-en-3-yl]oxyphenyl] acetate
CID 13047622
methyl 2-(2-oxohexyl)benzoate
CID 11128232
2-(2-methoxycarbonylphenoxy)benzoic acid
CID 166513979
dimethyl benzene-1,2-dicarboxylate;octadecyl benzoate
CID 69347362
methyl 2-(3,5-dibutylphenoxy)carbonyloxybenzoate
CID 21467781
methyl benzoate;undecan-6-one
CID 174958584
phenyl 2-butanoyloxybenzoate
CID 174960462

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-1-oxo-1-phenylhept-2-en-3-yl]oxybenzoate?
The IUPAC name of methyl 2-[(E)-1-oxo-1-phenylhept-2-en-3-yl]oxybenzoate (CID 11056872) is methyl 2-[(E)-1-oxo-1-phenylhept-2-en-3-yl]oxybenzoate.
What is the SMILES notation for methyl 2-[(E)-1-oxo-1-phenylhept-2-en-3-yl]oxybenzoate?
The canonical SMILES for methyl 2-[(E)-1-oxo-1-phenylhept-2-en-3-yl]oxybenzoate is CCCC/C(=C\C(=O)c1ccccc1)Oc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[(E)-1-oxo-1-phenylhept-2-en-3-yl]oxybenzoate?
The InChIKey is KBTYECLMUJHVSW-BMRADRMJSA-N. The full InChI is InChI=1S/C21H22O4/c1-3-4-12-17(15-19(22)16-10-6-5-7-11-16)25-20-14-9-8-13-18(20)21(23)24-2/h5-11,13-15H,3-4,12H2,1-2H3/b17-15+.
What are the key properties of methyl 2-[(E)-1-oxo-1-phenylhept-2-en-3-yl]oxybenzoate?
methyl 2-[(E)-1-oxo-1-phenylhept-2-en-3-yl]oxybenzoate has a molecular weight of 338.40 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-1-oxo-1-phenylhept-2-en-3-yl]oxybenzoate is sourced from PubChem (CID 11056872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).