5-O-benzyl 1-O-methyl (2E,4S)-2-(phenoxymethylidene)-4-phenylpentanedioate

C26H24O5 — CID 11069746

IUPAC5-O-benzyl 1-O-methyl (2E,4S)-2-(phenoxymethylidene)-4-phenylpentanedioate
SMILESCOC(=O)/C(=C/Oc1ccccc1)C[C@H](C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H24O5/c1-29-25(27)22(19-30-23-15-9-4-10-16-23)17-24(21-13-7-3-8-14-21)26(28)31-18-20-11-5-2-6-12-20/h2-16,19,24H,17-18H2,1H3/b22-19+/t24-/m0/s1
InChIKeyFYDIBZJPXOZBOH-FABAWLPWSA-N
MW416.47 g/mol
LogP5.04
Rot. Bonds9

About 5-O-benzyl 1-O-methyl (2E,4S)-2-(phenoxymethylidene)-4-phenylpentanedioate

5-O-benzyl 1-O-methyl (2E,4S)-2-(phenoxymethylidene)-4-phenylpentanedioate (PubChem CID 11069746) has the molecular formula C26H24O5 and a molecular weight of 416.47 g/mol. Its IUPAC name is 5-O-benzyl 1-O-methyl (2E,4S)-2-(phenoxymethylidene)-4-phenylpentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-methyl (2E,4S)-2-(phenoxymethylidene)-4-phenylpentanedioate
PubChem CID11069746
Molecular FormulaC26H24O5
Molecular Weight416.47 g/mol
Exact Mass416.16
IUPAC Name5-O-benzyl 1-O-methyl (2E,4S)-2-(phenoxymethylidene)-4-phenylpentanedioate
SMILESCOC(=O)/C(=C/Oc1ccccc1)C[C@H](C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H24O5/c1-29-25(27)22(19-30-23-15-9-4-10-16-23)17-24(21-13-7-3-8-14-21)26(28)31-18-20-11-5-2-6-12-20/h2-16,19,24H,17-18H2,1H3/b22-19+/t24-/m0/s1
InChIKeyFYDIBZJPXOZBOH-FABAWLPWSA-N
XLogP5.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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(3-methoxyphenyl)methyl 3-amino-2-phenylpropanoate
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benzyl 6-oxo-2-phenyl-4-(phenylmethoxycarbonylamino)hexanoate
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benzyl 2-(methoxyamino)-2-phenylacetate
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methyl (3S)-3-[(2R)-3-oxo-2-phenyl-3-phenylmethoxypropyl]bicyclo[2.2.2]octane-1-carboxylate
CID 162401506
benzyl 3-(3-aminopropanoylamino)-2-phenylpropanoate
CID 19926320
methyl 2-methylidene-4-phenyl-4-phenylmethoxybutanoate
CID 10946388
benzyl (E)-3,5-dimethoxy-5-phenylpent-2-enoate
CID 71723279
benzyl (2R)-2-hydroxy-2-phenylacetate
CID 853755

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-methyl (2E,4S)-2-(phenoxymethylidene)-4-phenylpentanedioate?
The IUPAC name of 5-O-benzyl 1-O-methyl (2E,4S)-2-(phenoxymethylidene)-4-phenylpentanedioate (CID 11069746) is 5-O-benzyl 1-O-methyl (2E,4S)-2-(phenoxymethylidene)-4-phenylpentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-methyl (2E,4S)-2-(phenoxymethylidene)-4-phenylpentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-methyl (2E,4S)-2-(phenoxymethylidene)-4-phenylpentanedioate is COC(=O)/C(=C/Oc1ccccc1)C[C@H](C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of 5-O-benzyl 1-O-methyl (2E,4S)-2-(phenoxymethylidene)-4-phenylpentanedioate?
The InChIKey is FYDIBZJPXOZBOH-FABAWLPWSA-N. The full InChI is InChI=1S/C26H24O5/c1-29-25(27)22(19-30-23-15-9-4-10-16-23)17-24(21-13-7-3-8-14-21)26(28)31-18-20-11-5-2-6-12-20/h2-16,19,24H,17-18H2,1H3/b22-19+/t24-/m0/s1.
What are the key properties of 5-O-benzyl 1-O-methyl (2E,4S)-2-(phenoxymethylidene)-4-phenylpentanedioate?
5-O-benzyl 1-O-methyl (2E,4S)-2-(phenoxymethylidene)-4-phenylpentanedioate has a molecular weight of 416.47 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-methyl (2E,4S)-2-(phenoxymethylidene)-4-phenylpentanedioate is sourced from PubChem (CID 11069746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).