4-[2-[6-[2-(3,5-dihydroxyphenyl)ethyl]pyrazin-2-yl]ethyl]benzoic acid

C21H20N2O4 — CID 175639773

IUPAC4-[2-[6-[2-(3,5-dihydroxyphenyl)ethyl]pyrazin-2-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCc2cncc(CCc3cc(O)cc(O)c3)n2)cc1
InChIInChI=1S/C21H20N2O4/c24-19-9-15(10-20(25)11-19)4-8-18-13-22-12-17(23-18)7-3-14-1-5-16(6-2-14)21(26)27/h1-2,5-6,9-13,24-25H,3-4,7-8H2,(H,26,27)
InChIKeyCVDICPZEYJYXDB-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.16
Rot. Bonds7

About 4-[2-[6-[2-(3,5-dihydroxyphenyl)ethyl]pyrazin-2-yl]ethyl]benzoic acid

4-[2-[6-[2-(3,5-dihydroxyphenyl)ethyl]pyrazin-2-yl]ethyl]benzoic acid (PubChem CID 175639773) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 4-[2-[6-[2-(3,5-dihydroxyphenyl)ethyl]pyrazin-2-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[6-[2-(3,5-dihydroxyphenyl)ethyl]pyrazin-2-yl]ethyl]benzoic acid
PubChem CID175639773
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name4-[2-[6-[2-(3,5-dihydroxyphenyl)ethyl]pyrazin-2-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCc2cncc(CCc3cc(O)cc(O)c3)n2)cc1
InChIInChI=1S/C21H20N2O4/c24-19-9-15(10-20(25)11-19)4-8-18-13-22-12-17(23-18)7-3-14-1-5-16(6-2-14)21(26)27/h1-2,5-6,9-13,24-25H,3-4,7-8H2,(H,26,27)
InChIKeyCVDICPZEYJYXDB-UHFFFAOYSA-N
XLogP3.16
TPSA103.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[5-[2-(3,4,5-trihydroxyphenyl)ethyl]-3-pyridinyl]ethyl]benzoic acid
CID 175639823
4-[2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715405
methyl 4-[2-[6-[2-(3,5-dimethoxyphenyl)ethyl]pyrazin-2-yl]ethyl]benzoate
CID 175639771
4-[2-[4-[2-(4-carboxyphenyl)ethyl]phenyl]ethyl]-2-hydroxybenzoic acid
CID 171715325
4-[2-[4,5-dihydroxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715552
6-(2-phenylethyl)pyridine-3-carboxylic acid
CID 150942335
4-[2-[3-[2-(4-carboxyphenyl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid
CID 171715372
4-(2-hydroxyethyl)benzoic acid
CID 506062
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
benzene-1,3,5-triol;benzoic acid
CID 71381756
4-(2-cyanoethyl)benzoic acid
CID 19879196
4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 151091518

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[2-(3,5-dihydroxyphenyl)ethyl]pyrazin-2-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[6-[2-(3,5-dihydroxyphenyl)ethyl]pyrazin-2-yl]ethyl]benzoic acid (CID 175639773) is 4-[2-[6-[2-(3,5-dihydroxyphenyl)ethyl]pyrazin-2-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[6-[2-(3,5-dihydroxyphenyl)ethyl]pyrazin-2-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[6-[2-(3,5-dihydroxyphenyl)ethyl]pyrazin-2-yl]ethyl]benzoic acid is O=C(O)c1ccc(CCc2cncc(CCc3cc(O)cc(O)c3)n2)cc1.
What is the InChIKey of 4-[2-[6-[2-(3,5-dihydroxyphenyl)ethyl]pyrazin-2-yl]ethyl]benzoic acid?
The InChIKey is CVDICPZEYJYXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c24-19-9-15(10-20(25)11-19)4-8-18-13-22-12-17(23-18)7-3-14-1-5-16(6-2-14)21(26)27/h1-2,5-6,9-13,24-25H,3-4,7-8H2,(H,26,27).
What are the key properties of 4-[2-[6-[2-(3,5-dihydroxyphenyl)ethyl]pyrazin-2-yl]ethyl]benzoic acid?
4-[2-[6-[2-(3,5-dihydroxyphenyl)ethyl]pyrazin-2-yl]ethyl]benzoic acid has a molecular weight of 364.40 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[2-(3,5-dihydroxyphenyl)ethyl]pyrazin-2-yl]ethyl]benzoic acid is sourced from PubChem (CID 175639773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).