bis(2-methoxy-4-prop-2-enylphenyl) 3-(pyridine-3-carbonyloxy)pentanedioate

C31H31NO8 — CID 122605306

IUPACbis(2-methoxy-4-prop-2-enylphenyl) 3-(pyridine-3-carbonyloxy)pentanedioate
SMILESC=CCc1ccc(OC(=O)CC(CC(=O)Oc2ccc(CC=C)cc2OC)OC(=O)c2cccnc2)c(OC)c1
InChIInChI=1S/C31H31NO8/c1-5-8-21-11-13-25(27(16-21)36-3)39-29(33)18-24(38-31(35)23-10-7-15-32-20-23)19-30(34)40-26-14-12-22(9-6-2)17-28(26)37-4/h5-7,10-17,20,24H,1-2,8-9,18-19H2,3-4H3
InChIKeyZZGWVHNNUHMBKK-UHFFFAOYSA-N
MW545.59 g/mol
LogP5.07
Rot. Bonds14

About bis(2-methoxy-4-prop-2-enylphenyl) 3-(pyridine-3-carbonyloxy)pentanedioate

bis(2-methoxy-4-prop-2-enylphenyl) 3-(pyridine-3-carbonyloxy)pentanedioate (PubChem CID 122605306) has the molecular formula C31H31NO8 and a molecular weight of 545.59 g/mol. Its IUPAC name is bis(2-methoxy-4-prop-2-enylphenyl) 3-(pyridine-3-carbonyloxy)pentanedioate.

Molecular Properties

Compound Namebis(2-methoxy-4-prop-2-enylphenyl) 3-(pyridine-3-carbonyloxy)pentanedioate
PubChem CID122605306
Molecular FormulaC31H31NO8
Molecular Weight545.59 g/mol
Exact Mass545.20
IUPAC Namebis(2-methoxy-4-prop-2-enylphenyl) 3-(pyridine-3-carbonyloxy)pentanedioate
SMILESC=CCc1ccc(OC(=O)CC(CC(=O)Oc2ccc(CC=C)cc2OC)OC(=O)c2cccnc2)c(OC)c1
InChIInChI=1S/C31H31NO8/c1-5-8-21-11-13-25(27(16-21)36-3)39-29(33)18-24(38-31(35)23-10-7-15-32-20-23)19-30(34)40-26-14-12-22(9-6-2)17-28(26)37-4/h5-7,10-17,20,24H,1-2,8-9,18-19H2,3-4H3
InChIKeyZZGWVHNNUHMBKK-UHFFFAOYSA-N
XLogP5.07
TPSA110.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxy-4-prop-2-enylphenyl) 3-phenyl-2-(pyridine-3-carbonylamino)propanoate
CID 53340645
2-hydroxy-4-(2-methoxy-4-prop-2-enylphenoxy)-4-oxobutanoic acid
CID 67325524
bis(2-methoxy-4-prop-2-enylphenyl) pentanedioate
CID 139030994
(2-methoxy-4-prop-2-enylphenyl) 2-phenoxyacetate
CID 137496757
(2-methoxy-4-prop-2-enylphenyl) 1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate;1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 160975177
[2-methoxy-4-(oxiran-2-ylmethyl)phenyl] pyridine-3-carboxylate
CID 44624842
dimethyl 2-aminopentanedioate;dimethyl 2-(pyridine-3-carbonylamino)pentanedioate;5-(2-methoxy-4-prop-2-enylphenoxy)-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid;2-(pyridine-3-carbonylamino)pentanedioic acid
CID 161325427
acetic acid;(2-methoxy-4-prop-2-enylphenyl) acetate
CID 159570421
(2-methoxy-4-prop-2-enylphenyl) (2R)-2-methylbutanoate
CID 93483199
(2-methoxy-4-prop-2-enylphenyl) 2-ethoxybenzoate
CID 54364867
[4-hydroxy-1-methoxy-4-[2-methoxy-4-(2-methylpropyl)phenoxy]-1-oxobutan-2-yl] pyridine-3-carboxylate
CID 123853703
chloromethyl (2-methoxy-4-prop-2-enylphenyl) carbonate
CID 88995763

Frequently Asked Questions

What is the IUPAC name of bis(2-methoxy-4-prop-2-enylphenyl) 3-(pyridine-3-carbonyloxy)pentanedioate?
The IUPAC name of bis(2-methoxy-4-prop-2-enylphenyl) 3-(pyridine-3-carbonyloxy)pentanedioate (CID 122605306) is bis(2-methoxy-4-prop-2-enylphenyl) 3-(pyridine-3-carbonyloxy)pentanedioate.
What is the SMILES notation for bis(2-methoxy-4-prop-2-enylphenyl) 3-(pyridine-3-carbonyloxy)pentanedioate?
The canonical SMILES for bis(2-methoxy-4-prop-2-enylphenyl) 3-(pyridine-3-carbonyloxy)pentanedioate is C=CCc1ccc(OC(=O)CC(CC(=O)Oc2ccc(CC=C)cc2OC)OC(=O)c2cccnc2)c(OC)c1.
What is the InChIKey of bis(2-methoxy-4-prop-2-enylphenyl) 3-(pyridine-3-carbonyloxy)pentanedioate?
The InChIKey is ZZGWVHNNUHMBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO8/c1-5-8-21-11-13-25(27(16-21)36-3)39-29(33)18-24(38-31(35)23-10-7-15-32-20-23)19-30(34)40-26-14-12-22(9-6-2)17-28(26)37-4/h5-7,10-17,20,24H,1-2,8-9,18-19H2,3-4H3.
What are the key properties of bis(2-methoxy-4-prop-2-enylphenyl) 3-(pyridine-3-carbonyloxy)pentanedioate?
bis(2-methoxy-4-prop-2-enylphenyl) 3-(pyridine-3-carbonyloxy)pentanedioate has a molecular weight of 545.59 g/mol, XLogP of 5.07, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methoxy-4-prop-2-enylphenyl) 3-(pyridine-3-carbonyloxy)pentanedioate is sourced from PubChem (CID 122605306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).