benzyl 4-(2-oxoethyl)-2-phenyl-6-phenylmethoxyhexanoate

C28H30O4 — CID 154713429

IUPACbenzyl 4-(2-oxoethyl)-2-phenyl-6-phenylmethoxyhexanoate
SMILESO=CCC(CCOCc1ccccc1)CC(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C28H30O4/c29-18-16-23(17-19-31-21-24-10-4-1-5-11-24)20-27(26-14-8-3-9-15-26)28(30)32-22-25-12-6-2-7-13-25/h1-15,18,23,27H,16-17,19-22H2
InChIKeyXGJLIWUJRQZWOQ-UHFFFAOYSA-N
MW430.54 g/mol
LogP5.72
Rot. Bonds13

About benzyl 4-(2-oxoethyl)-2-phenyl-6-phenylmethoxyhexanoate

benzyl 4-(2-oxoethyl)-2-phenyl-6-phenylmethoxyhexanoate (PubChem CID 154713429) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is benzyl 4-(2-oxoethyl)-2-phenyl-6-phenylmethoxyhexanoate.

Molecular Properties

Compound Namebenzyl 4-(2-oxoethyl)-2-phenyl-6-phenylmethoxyhexanoate
PubChem CID154713429
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Namebenzyl 4-(2-oxoethyl)-2-phenyl-6-phenylmethoxyhexanoate
SMILESO=CCC(CCOCc1ccccc1)CC(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C28H30O4/c29-18-16-23(17-19-31-21-24-10-4-1-5-11-24)20-27(26-14-8-3-9-15-26)28(30)32-22-25-12-6-2-7-13-25/h1-15,18,23,27H,16-17,19-22H2
InChIKeyXGJLIWUJRQZWOQ-UHFFFAOYSA-N
XLogP5.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 6-oxo-2-phenyl-4-(phenylmethoxycarbonylamino)hexanoate
CID 154713972
(2R)-2-amino-4-phenylmethoxybutanoic acid
CID 51340689
methyl 2-chloro-4-phenylmethoxybutanoate
CID 121009270
benzyl 2-ethoxy-4-oxobutanoate
CID 88602770
benzyl 2-phenylheptanoate
CID 175026183
2-hydroxy-4-phenylmethoxybutanal
CID 130035859
benzyl N-methyl-N-(7-oxo-5-phenylheptan-2-yl)carbamate
CID 89147971
(2S)-2-hydroxy-4-phenylmethoxybutanoic acid
CID 15282429
[(2R)-1-oxo-4-phenylmethoxybutan-2-yl] formate
CID 10922089
benzyl (2R)-2-hydroxy-2-phenylacetate
CID 853755
1-amino-3-phenylmethoxypropan-1-ol
CID 141197140
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-oxoethyl)-2-phenyl-6-phenylmethoxyhexanoate?
The IUPAC name of benzyl 4-(2-oxoethyl)-2-phenyl-6-phenylmethoxyhexanoate (CID 154713429) is benzyl 4-(2-oxoethyl)-2-phenyl-6-phenylmethoxyhexanoate.
What is the SMILES notation for benzyl 4-(2-oxoethyl)-2-phenyl-6-phenylmethoxyhexanoate?
The canonical SMILES for benzyl 4-(2-oxoethyl)-2-phenyl-6-phenylmethoxyhexanoate is O=CCC(CCOCc1ccccc1)CC(C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl 4-(2-oxoethyl)-2-phenyl-6-phenylmethoxyhexanoate?
The InChIKey is XGJLIWUJRQZWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O4/c29-18-16-23(17-19-31-21-24-10-4-1-5-11-24)20-27(26-14-8-3-9-15-26)28(30)32-22-25-12-6-2-7-13-25/h1-15,18,23,27H,16-17,19-22H2.
What are the key properties of benzyl 4-(2-oxoethyl)-2-phenyl-6-phenylmethoxyhexanoate?
benzyl 4-(2-oxoethyl)-2-phenyl-6-phenylmethoxyhexanoate has a molecular weight of 430.54 g/mol, XLogP of 5.72, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-oxoethyl)-2-phenyl-6-phenylmethoxyhexanoate is sourced from PubChem (CID 154713429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).