propyl 3,4,5-trihydroxy-2-[2-(4-methoxyphenyl)ethynyl]benzoate

C19H18O6 — CID 170838924

IUPACpropyl 3,4,5-trihydroxy-2-[2-(4-methoxyphenyl)ethynyl]benzoate
SMILESCCCOC(=O)c1cc(O)c(O)c(O)c1C#Cc1ccc(OC)cc1
InChIInChI=1S/C19H18O6/c1-3-10-25-19(23)15-11-16(20)18(22)17(21)14(15)9-6-12-4-7-13(24-2)8-5-12/h4-5,7-8,11,20-22H,3,10H2,1-2H3
InChIKeyHYVZCKMJMVXMEJ-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.78
Rot. Bonds4

About propyl 3,4,5-trihydroxy-2-[2-(4-methoxyphenyl)ethynyl]benzoate

propyl 3,4,5-trihydroxy-2-[2-(4-methoxyphenyl)ethynyl]benzoate (PubChem CID 170838924) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is propyl 3,4,5-trihydroxy-2-[2-(4-methoxyphenyl)ethynyl]benzoate.

Molecular Properties

Compound Namepropyl 3,4,5-trihydroxy-2-[2-(4-methoxyphenyl)ethynyl]benzoate
PubChem CID170838924
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Namepropyl 3,4,5-trihydroxy-2-[2-(4-methoxyphenyl)ethynyl]benzoate
SMILESCCCOC(=O)c1cc(O)c(O)c(O)c1C#Cc1ccc(OC)cc1
InChIInChI=1S/C19H18O6/c1-3-10-25-19(23)15-11-16(20)18(22)17(21)14(15)9-6-12-4-7-13(24-2)8-5-12/h4-5,7-8,11,20-22H,3,10H2,1-2H3
InChIKeyHYVZCKMJMVXMEJ-UHFFFAOYSA-N
XLogP2.78
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Propyl Gallate
CID 4947
Diosmetin
CID 5281612
Octyl Gallate
CID 61253
Epigallocatechin Gallate
CID 65064
Syringic Acid
CID 10742
Dodecyl Gallate
CID 14425
Calycosin
CID 5280448
Glycitein
CID 5317750
Urolithin A
CID 5488186
3,4,5-Trimethoxybenzoic Acid
CID 8357
Tectorigenin
CID 5281811
Methyl Gallate
CID 7428

Frequently Asked Questions

What is the IUPAC name of propyl 3,4,5-trihydroxy-2-[2-(4-methoxyphenyl)ethynyl]benzoate?
The IUPAC name of propyl 3,4,5-trihydroxy-2-[2-(4-methoxyphenyl)ethynyl]benzoate (CID 170838924) is propyl 3,4,5-trihydroxy-2-[2-(4-methoxyphenyl)ethynyl]benzoate.
What is the SMILES notation for propyl 3,4,5-trihydroxy-2-[2-(4-methoxyphenyl)ethynyl]benzoate?
The canonical SMILES for propyl 3,4,5-trihydroxy-2-[2-(4-methoxyphenyl)ethynyl]benzoate is CCCOC(=O)c1cc(O)c(O)c(O)c1C#Cc1ccc(OC)cc1.
What is the InChIKey of propyl 3,4,5-trihydroxy-2-[2-(4-methoxyphenyl)ethynyl]benzoate?
The InChIKey is HYVZCKMJMVXMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O6/c1-3-10-25-19(23)15-11-16(20)18(22)17(21)14(15)9-6-12-4-7-13(24-2)8-5-12/h4-5,7-8,11,20-22H,3,10H2,1-2H3.
What are the key properties of propyl 3,4,5-trihydroxy-2-[2-(4-methoxyphenyl)ethynyl]benzoate?
propyl 3,4,5-trihydroxy-2-[2-(4-methoxyphenyl)ethynyl]benzoate has a molecular weight of 342.35 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3,4,5-trihydroxy-2-[2-(4-methoxyphenyl)ethynyl]benzoate is sourced from PubChem (CID 170838924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).