3-O-[[3-[[3-oxo-3-(pyridin-4-ylmethoxy)propanoyl]oxymethyl]phenyl]methyl] 1-O-(pyridin-4-ylmethyl) propanedioate

C26H24N2O8 — CID 135011769

IUPAC3-O-[[3-[[3-oxo-3-(pyridin-4-ylmethoxy)propanoyl]oxymethyl]phenyl]methyl] 1-O-(pyridin-4-ylmethyl) propanedioate
SMILESO=C(CC(=O)OCc1cccc(COC(=O)CC(=O)OCc2ccncc2)c1)OCc1ccncc1
InChIInChI=1S/C26H24N2O8/c29-23(33-15-19-4-8-27-9-5-19)13-25(31)35-17-21-2-1-3-22(12-21)18-36-26(32)14-24(30)34-16-20-6-10-28-11-7-20/h1-12H,13-18H2
InChIKeyVHYUXTSTNNJHAO-UHFFFAOYSA-N
MW492.48 g/mol
LogP2.83
Rot. Bonds12

About 3-O-[[3-[[3-oxo-3-(pyridin-4-ylmethoxy)propanoyl]oxymethyl]phenyl]methyl] 1-O-(pyridin-4-ylmethyl) propanedioate

3-O-[[3-[[3-oxo-3-(pyridin-4-ylmethoxy)propanoyl]oxymethyl]phenyl]methyl] 1-O-(pyridin-4-ylmethyl) propanedioate (PubChem CID 135011769) has the molecular formula C26H24N2O8 and a molecular weight of 492.48 g/mol. Its IUPAC name is 3-O-[[3-[[3-oxo-3-(pyridin-4-ylmethoxy)propanoyl]oxymethyl]phenyl]methyl] 1-O-(pyridin-4-ylmethyl) propanedioate.

Molecular Properties

Compound Name3-O-[[3-[[3-oxo-3-(pyridin-4-ylmethoxy)propanoyl]oxymethyl]phenyl]methyl] 1-O-(pyridin-4-ylmethyl) propanedioate
PubChem CID135011769
Molecular FormulaC26H24N2O8
Molecular Weight492.48 g/mol
Exact Mass492.15
IUPAC Name3-O-[[3-[[3-oxo-3-(pyridin-4-ylmethoxy)propanoyl]oxymethyl]phenyl]methyl] 1-O-(pyridin-4-ylmethyl) propanedioate
SMILESO=C(CC(=O)OCc1cccc(COC(=O)CC(=O)OCc2ccncc2)c1)OCc1ccncc1
InChIInChI=1S/C26H24N2O8/c29-23(33-15-19-4-8-27-9-5-19)13-25(31)35-17-21-2-1-3-22(12-21)18-36-26(32)14-24(30)34-16-20-6-10-28-11-7-20/h1-12H,13-18H2
InChIKeyVHYUXTSTNNJHAO-UHFFFAOYSA-N
XLogP2.83
TPSA130.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-O-[[24-[[3-oxo-3-(pyridin-4-ylmethoxy)propanoyl]oxymethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl] 1-O-(pyridin-4-ylmethyl) propanedioate
CID 102302866
pyridin-4-ylmethyl 3-hydroxy-4-phenylbutanoate
CID 154617676
bis(pyridin-4-ylmethyl) pyridine-2,6-dicarboxylate
CID 101348093
pyridin-4-ylmethoxymethanethioic S-acid
CID 145333664
pyridin-4-ylmethyl 2-(4-aminophenyl)acetate
CID 61321694
[3-(methoxycarbonyloxymethyl)phenyl]methyl methyl carbonate
CID 23220275
pyridin-4-ylmethyl N-(diaminomethylidene)carbamate
CID 175822954
bis[(4-phenylmethoxyphenyl)methyl] propanedioate
CID 57028067
(3-bromophenyl)methyl 3-oxobutanoate
CID 138594120
(2-oxo-2-phenylmethoxyethyl)azanium
CID 3684791
2-[(3-oxo-3-phenylmethoxypropanoyl)amino]acetic acid
CID 69081504
pyridin-4-ylmethyl N-tert-butylcarbamate
CID 59402004

Frequently Asked Questions

What is the IUPAC name of 3-O-[[3-[[3-oxo-3-(pyridin-4-ylmethoxy)propanoyl]oxymethyl]phenyl]methyl] 1-O-(pyridin-4-ylmethyl) propanedioate?
The IUPAC name of 3-O-[[3-[[3-oxo-3-(pyridin-4-ylmethoxy)propanoyl]oxymethyl]phenyl]methyl] 1-O-(pyridin-4-ylmethyl) propanedioate (CID 135011769) is 3-O-[[3-[[3-oxo-3-(pyridin-4-ylmethoxy)propanoyl]oxymethyl]phenyl]methyl] 1-O-(pyridin-4-ylmethyl) propanedioate.
What is the SMILES notation for 3-O-[[3-[[3-oxo-3-(pyridin-4-ylmethoxy)propanoyl]oxymethyl]phenyl]methyl] 1-O-(pyridin-4-ylmethyl) propanedioate?
The canonical SMILES for 3-O-[[3-[[3-oxo-3-(pyridin-4-ylmethoxy)propanoyl]oxymethyl]phenyl]methyl] 1-O-(pyridin-4-ylmethyl) propanedioate is O=C(CC(=O)OCc1cccc(COC(=O)CC(=O)OCc2ccncc2)c1)OCc1ccncc1.
What is the InChIKey of 3-O-[[3-[[3-oxo-3-(pyridin-4-ylmethoxy)propanoyl]oxymethyl]phenyl]methyl] 1-O-(pyridin-4-ylmethyl) propanedioate?
The InChIKey is VHYUXTSTNNJHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O8/c29-23(33-15-19-4-8-27-9-5-19)13-25(31)35-17-21-2-1-3-22(12-21)18-36-26(32)14-24(30)34-16-20-6-10-28-11-7-20/h1-12H,13-18H2.
What are the key properties of 3-O-[[3-[[3-oxo-3-(pyridin-4-ylmethoxy)propanoyl]oxymethyl]phenyl]methyl] 1-O-(pyridin-4-ylmethyl) propanedioate?
3-O-[[3-[[3-oxo-3-(pyridin-4-ylmethoxy)propanoyl]oxymethyl]phenyl]methyl] 1-O-(pyridin-4-ylmethyl) propanedioate has a molecular weight of 492.48 g/mol, XLogP of 2.83, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[[3-[[3-oxo-3-(pyridin-4-ylmethoxy)propanoyl]oxymethyl]phenyl]methyl] 1-O-(pyridin-4-ylmethyl) propanedioate is sourced from PubChem (CID 135011769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).