[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl]benzoate

C37H42O9 — CID 91499835

IUPAC[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl]benzoate
SMILESC=CC(=O)OCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)O[C@@H](C)C(=O)OCC)cc3)cc2)cc1
InChIInChI=1S/C37H42O9/c1-4-34(38)44-26-12-10-8-6-7-9-11-25-43-32-21-19-31(20-22-32)37(41)46-33-23-17-29(18-24-33)28-13-15-30(16-14-28)36(40)45-27(3)35(39)42-5-2/h4,13-24,27H,1,5-12,25-26H2,2-3H3/t27-/m0/s1
InChIKeyGXKZMLIJKLHQHN-MHZLTWQESA-N
MW630.73 g/mol
LogP7.52
Rot. Bonds19

About [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl]benzoate

[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl]benzoate (PubChem CID 91499835) has the molecular formula C37H42O9 and a molecular weight of 630.73 g/mol. Its IUPAC name is [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl]benzoate
PubChem CID91499835
Molecular FormulaC37H42O9
Molecular Weight630.73 g/mol
Exact Mass630.28
IUPAC Name[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl]benzoate
SMILESC=CC(=O)OCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)O[C@@H](C)C(=O)OCC)cc3)cc2)cc1
InChIInChI=1S/C37H42O9/c1-4-34(38)44-26-12-10-8-6-7-9-11-25-43-32-21-19-31(20-22-32)37(41)46-33-23-17-29(18-24-33)28-13-15-30(16-14-28)36(40)45-27(3)35(39)42-5-2/h4,13-24,27H,1,5-12,25-26H2,2-3H3/t27-/m0/s1
InChIKeyGXKZMLIJKLHQHN-MHZLTWQESA-N
XLogP7.52
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.73
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143005
[4-[(2S)-1-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143009
[4-[1-(1-hexoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate
CID 102071878
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-(5-ethoxy-2-pyridinyl)phenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 19809963
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914
[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 101388005
[4-[4-[2-(4-methoxyphenoxy)propanoyloxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58152621
[4-[(2R)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-[[2,6-dimethyl-4-(10-prop-2-enoyloxydecoxy)phenyl]diazenyl]benzoate
CID 132540686
[4-[1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 121311027

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl]benzoate?
The IUPAC name of [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl]benzoate (CID 91499835) is [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl]benzoate.
What is the SMILES notation for [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl]benzoate?
The canonical SMILES for [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl]benzoate is C=CC(=O)OCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)O[C@@H](C)C(=O)OCC)cc3)cc2)cc1.
What is the InChIKey of [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl]benzoate?
The InChIKey is GXKZMLIJKLHQHN-MHZLTWQESA-N. The full InChI is InChI=1S/C37H42O9/c1-4-34(38)44-26-12-10-8-6-7-9-11-25-43-32-21-19-31(20-22-32)37(41)46-33-23-17-29(18-24-33)28-13-15-30(16-14-28)36(40)45-27(3)35(39)42-5-2/h4,13-24,27H,1,5-12,25-26H2,2-3H3/t27-/m0/s1.
What are the key properties of [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl]benzoate?
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl]benzoate has a molecular weight of 630.73 g/mol, XLogP of 7.52, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl]benzoate is sourced from PubChem (CID 91499835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).