[5-[(4-methoxyphenyl)methoxy]-6-methyl-4-(2-prop-2-ynoxypropanoyloxymethyl)-3-pyridinyl]methyl 2-prop-2-ynoxypropanoate

C28H31NO8 — CID 126673327

IUPAC[5-[(4-methoxyphenyl)methoxy]-6-methyl-4-(2-prop-2-ynoxypropanoyloxymethyl)-3-pyridinyl]methyl 2-prop-2-ynoxypropanoate
SMILESC#CCOC(C)C(=O)OCc1cnc(C)c(OCc2ccc(OC)cc2)c1COC(=O)C(C)OCC#C
InChIInChI=1S/C28H31NO8/c1-7-13-33-20(4)27(30)36-17-23-15-29-19(3)26(35-16-22-9-11-24(32-6)12-10-22)25(23)18-37-28(31)21(5)34-14-8-2/h1-2,9-12,15,20-21H,13-14,16-18H2,3-6H3
InChIKeyRHRRLAOGWIUQDL-UHFFFAOYSA-N
MW509.56 g/mol
LogP3.14
Rot. Bonds14

About [5-[(4-methoxyphenyl)methoxy]-6-methyl-4-(2-prop-2-ynoxypropanoyloxymethyl)-3-pyridinyl]methyl 2-prop-2-ynoxypropanoate

[5-[(4-methoxyphenyl)methoxy]-6-methyl-4-(2-prop-2-ynoxypropanoyloxymethyl)-3-pyridinyl]methyl 2-prop-2-ynoxypropanoate (PubChem CID 126673327) has the molecular formula C28H31NO8 and a molecular weight of 509.56 g/mol. Its IUPAC name is [5-[(4-methoxyphenyl)methoxy]-6-methyl-4-(2-prop-2-ynoxypropanoyloxymethyl)-3-pyridinyl]methyl 2-prop-2-ynoxypropanoate.

Molecular Properties

Compound Name[5-[(4-methoxyphenyl)methoxy]-6-methyl-4-(2-prop-2-ynoxypropanoyloxymethyl)-3-pyridinyl]methyl 2-prop-2-ynoxypropanoate
PubChem CID126673327
Molecular FormulaC28H31NO8
Molecular Weight509.56 g/mol
Exact Mass509.20
IUPAC Name[5-[(4-methoxyphenyl)methoxy]-6-methyl-4-(2-prop-2-ynoxypropanoyloxymethyl)-3-pyridinyl]methyl 2-prop-2-ynoxypropanoate
SMILESC#CCOC(C)C(=O)OCc1cnc(C)c(OCc2ccc(OC)cc2)c1COC(=O)C(C)OCC#C
InChIInChI=1S/C28H31NO8/c1-7-13-33-20(4)27(30)36-17-23-15-29-19(3)26(35-16-22-9-11-24(32-6)12-10-22)25(23)18-37-28(31)21(5)34-14-8-2/h1-2,9-12,15,20-21H,13-14,16-18H2,3-6H3
InChIKeyRHRRLAOGWIUQDL-UHFFFAOYSA-N
XLogP3.14
TPSA102.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-methoxyphenyl)methoxymethyl]-2,4-dimethylpyridin-3-ol
CID 155358636
methyl 2-[2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetramethylphenyl]acetate
CID 134463890
[3-(carbonofluoridoyloxymethyl)-5-(methoxymethyl)-4-[(4-methoxyphenyl)methoxy]phenyl]methyl carbonofluoridate
CID 142513519
propan-2-yl (2S)-2-[(4-methoxyphenyl)methoxy]propanoate
CID 141491206
[2-[(4-methoxyphenyl)methoxy]-4-methylpyrimidin-5-yl]methanol
CID 83183786
[3-hydroxy-2-methyl-5-(pent-4-ynoxycarbonyloxymethyl)-4-pyridinyl]methyl pent-4-ynyl carbonate
CID 135331323
[3-hydroxy-5-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-2-methyl-4-pyridinyl]methyl 5-methylpyridine-3-carboxylate
CID 23467122
5-(chloromethyl)-2-[(4-methoxyphenyl)methoxy]-4-methylpyrimidine
CID 83183815
5-fluoro-2-[(4-methoxyphenyl)methoxy]-4-methylpyrimidine
CID 70990513
[4-(hydroxymethyl)-6-methyl-5-phenylmethoxy-3-pyridinyl]methanol
CID 820399
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 30272063
3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboxamide
CID 68516644

Frequently Asked Questions

What is the IUPAC name of [5-[(4-methoxyphenyl)methoxy]-6-methyl-4-(2-prop-2-ynoxypropanoyloxymethyl)-3-pyridinyl]methyl 2-prop-2-ynoxypropanoate?
The IUPAC name of [5-[(4-methoxyphenyl)methoxy]-6-methyl-4-(2-prop-2-ynoxypropanoyloxymethyl)-3-pyridinyl]methyl 2-prop-2-ynoxypropanoate (CID 126673327) is [5-[(4-methoxyphenyl)methoxy]-6-methyl-4-(2-prop-2-ynoxypropanoyloxymethyl)-3-pyridinyl]methyl 2-prop-2-ynoxypropanoate.
What is the SMILES notation for [5-[(4-methoxyphenyl)methoxy]-6-methyl-4-(2-prop-2-ynoxypropanoyloxymethyl)-3-pyridinyl]methyl 2-prop-2-ynoxypropanoate?
The canonical SMILES for [5-[(4-methoxyphenyl)methoxy]-6-methyl-4-(2-prop-2-ynoxypropanoyloxymethyl)-3-pyridinyl]methyl 2-prop-2-ynoxypropanoate is C#CCOC(C)C(=O)OCc1cnc(C)c(OCc2ccc(OC)cc2)c1COC(=O)C(C)OCC#C.
What is the InChIKey of [5-[(4-methoxyphenyl)methoxy]-6-methyl-4-(2-prop-2-ynoxypropanoyloxymethyl)-3-pyridinyl]methyl 2-prop-2-ynoxypropanoate?
The InChIKey is RHRRLAOGWIUQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO8/c1-7-13-33-20(4)27(30)36-17-23-15-29-19(3)26(35-16-22-9-11-24(32-6)12-10-22)25(23)18-37-28(31)21(5)34-14-8-2/h1-2,9-12,15,20-21H,13-14,16-18H2,3-6H3.
What are the key properties of [5-[(4-methoxyphenyl)methoxy]-6-methyl-4-(2-prop-2-ynoxypropanoyloxymethyl)-3-pyridinyl]methyl 2-prop-2-ynoxypropanoate?
[5-[(4-methoxyphenyl)methoxy]-6-methyl-4-(2-prop-2-ynoxypropanoyloxymethyl)-3-pyridinyl]methyl 2-prop-2-ynoxypropanoate has a molecular weight of 509.56 g/mol, XLogP of 3.14, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-methoxyphenyl)methoxy]-6-methyl-4-(2-prop-2-ynoxypropanoyloxymethyl)-3-pyridinyl]methyl 2-prop-2-ynoxypropanoate is sourced from PubChem (CID 126673327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).