(2-methoxy-2-oxoethyl) 4-[(E)-2-phenylethenyl]benzoate

C18H16O4 — CID 50887944

IUPAC(2-methoxy-2-oxoethyl) 4-[(E)-2-phenylethenyl]benzoate
SMILESCOC(=O)COC(=O)c1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C18H16O4/c1-21-17(19)13-22-18(20)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-12H,13H2,1H3/b8-7+
InChIKeyDKBIJOHMETYLDQ-BQYQJAHWSA-N
MW296.32 g/mol
LogP3.19
Rot. Bonds5

About (2-methoxy-2-oxoethyl) 4-[(E)-2-phenylethenyl]benzoate

(2-methoxy-2-oxoethyl) 4-[(E)-2-phenylethenyl]benzoate (PubChem CID 50887944) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) 4-[(E)-2-phenylethenyl]benzoate.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl) 4-[(E)-2-phenylethenyl]benzoate
PubChem CID50887944
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name(2-methoxy-2-oxoethyl) 4-[(E)-2-phenylethenyl]benzoate
SMILESCOC(=O)COC(=O)c1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C18H16O4/c1-21-17(19)13-22-18(20)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-12H,13H2,1H3/b8-7+
InChIKeyDKBIJOHMETYLDQ-BQYQJAHWSA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

CID 172688243
CID 172688243
methyl 4-[(E)-5-methoxy-5-oxo-1-phenylpent-1-en-3-yl]benzoate
CID 11221025
(2-ethoxy-2-oxoethyl) 4-phenylbenzoate
CID 78788675
(2-methoxy-2-oxoethyl) 4-methylsulfonylbenzoate
CID 42404573
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
3-phenylprop-2-enyl 4-formylbenzoate
CID 163212040
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544
[(Z)-3-phenylprop-2-enyl] 4-hydroxybenzoate
CID 97380584
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl 4-phenylbut-3-enoate;molecular nitrogen
CID 175524038
benzyl 4-[(E)-2-bromoethenyl]benzoate
CID 102410542
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) 4-[(E)-2-phenylethenyl]benzoate?
The IUPAC name of (2-methoxy-2-oxoethyl) 4-[(E)-2-phenylethenyl]benzoate (CID 50887944) is (2-methoxy-2-oxoethyl) 4-[(E)-2-phenylethenyl]benzoate.
What is the SMILES notation for (2-methoxy-2-oxoethyl) 4-[(E)-2-phenylethenyl]benzoate?
The canonical SMILES for (2-methoxy-2-oxoethyl) 4-[(E)-2-phenylethenyl]benzoate is COC(=O)COC(=O)c1ccc(/C=C/c2ccccc2)cc1.
What is the InChIKey of (2-methoxy-2-oxoethyl) 4-[(E)-2-phenylethenyl]benzoate?
The InChIKey is DKBIJOHMETYLDQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H16O4/c1-21-17(19)13-22-18(20)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-12H,13H2,1H3/b8-7+.
What are the key properties of (2-methoxy-2-oxoethyl) 4-[(E)-2-phenylethenyl]benzoate?
(2-methoxy-2-oxoethyl) 4-[(E)-2-phenylethenyl]benzoate has a molecular weight of 296.32 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl) 4-[(E)-2-phenylethenyl]benzoate is sourced from PubChem (CID 50887944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).