3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl hexadecanoate

C36H52O6 — CID 101423915

IUPAC3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCCc1cc(OC)c2oc(-c3ccc(OC)c(OC)c3)cc2c1
InChIInChI=1S/C36H52O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-35(37)41-23-18-19-28-24-30-27-32(42-36(30)34(25-28)40-4)29-21-22-31(38-2)33(26-29)39-3/h21-22,24-27H,5-20,23H2,1-4H3
InChIKeyXVQIEQNMHGGZKG-UHFFFAOYSA-N
MW580.81 g/mol
LogP10.08
Rot. Bonds22

About 3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl hexadecanoate

3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl hexadecanoate (PubChem CID 101423915) has the molecular formula C36H52O6 and a molecular weight of 580.81 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl hexadecanoate.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl hexadecanoate
PubChem CID101423915
Molecular FormulaC36H52O6
Molecular Weight580.81 g/mol
Exact Mass580.38
IUPAC Name3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCCc1cc(OC)c2oc(-c3ccc(OC)c(OC)c3)cc2c1
InChIInChI=1S/C36H52O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-35(37)41-23-18-19-28-24-30-27-32(42-36(30)34(25-28)40-4)29-21-22-31(38-2)33(26-29)39-3/h21-22,24-27H,5-20,23H2,1-4H3
InChIKeyXVQIEQNMHGGZKG-UHFFFAOYSA-N
XLogP10.08
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.81
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl 2-chloroacetate
CID 53320585
3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl 2-methylbutanoate
CID 14018768
ethyl 5-(3,4-dimethoxyphenyl)pentanoate
CID 15833333
2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate
CID 101421508
dodecyl 11-[2-(11-dodecoxy-11-oxoundecoxy)-4-methoxyphenoxy]undecanoate
CID 58828272
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
3-(4-hydroxyphenyl)propyl pentacosanoate
CID 100927949
(3S,6R)-2-[[(2R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-[3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propoxy]oxane-3,4,5-triol
CID 163627787
2-(3,4-dimethoxyphenyl)-1,3-dimethoxy-5-pentylbenzene
CID 178159435
1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate
CID 91712325
(4-ethoxy-3-methoxyphenyl)methyl hexanoate
CID 78841902
2-[2-(3,4-dimethoxyphenyl)-1-benzofuran-5-yl]ethanol
CID 24946507

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl hexadecanoate?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl hexadecanoate (CID 101423915) is 3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl hexadecanoate.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl hexadecanoate?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCCCc1cc(OC)c2oc(-c3ccc(OC)c(OC)c3)cc2c1.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl hexadecanoate?
The InChIKey is XVQIEQNMHGGZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-35(37)41-23-18-19-28-24-30-27-32(42-36(30)34(25-28)40-4)29-21-22-31(38-2)33(26-29)39-3/h21-22,24-27H,5-20,23H2,1-4H3.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl hexadecanoate?
3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl hexadecanoate has a molecular weight of 580.81 g/mol, XLogP of 10.08, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl hexadecanoate is sourced from PubChem (CID 101423915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).