4-[2-[5-[2-(3,4,5-trihydroxyphenyl)ethyl]-3-pyridinyl]ethyl]benzoic acid

C22H21NO5 — CID 175639823

IUPAC4-[2-[5-[2-(3,4,5-trihydroxyphenyl)ethyl]-3-pyridinyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCc2cncc(CCc3cc(O)c(O)c(O)c3)c2)cc1
InChIInChI=1S/C22H21NO5/c24-19-10-15(11-20(25)21(19)26)2-4-17-9-16(12-23-13-17)3-1-14-5-7-18(8-6-14)22(27)28/h5-13,24-26H,1-4H2,(H,27,28)
InChIKeyUXEYBVGOMSTVMX-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.47
Rot. Bonds7

About 4-[2-[5-[2-(3,4,5-trihydroxyphenyl)ethyl]-3-pyridinyl]ethyl]benzoic acid

4-[2-[5-[2-(3,4,5-trihydroxyphenyl)ethyl]-3-pyridinyl]ethyl]benzoic acid (PubChem CID 175639823) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is 4-[2-[5-[2-(3,4,5-trihydroxyphenyl)ethyl]-3-pyridinyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[5-[2-(3,4,5-trihydroxyphenyl)ethyl]-3-pyridinyl]ethyl]benzoic acid
PubChem CID175639823
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name4-[2-[5-[2-(3,4,5-trihydroxyphenyl)ethyl]-3-pyridinyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCc2cncc(CCc3cc(O)c(O)c(O)c3)c2)cc1
InChIInChI=1S/C22H21NO5/c24-19-10-15(11-20(25)21(19)26)2-4-17-9-16(12-23-13-17)3-1-14-5-7-18(8-6-14)22(27)28/h5-13,24-26H,1-4H2,(H,27,28)
InChIKeyUXEYBVGOMSTVMX-UHFFFAOYSA-N
XLogP3.47
TPSA110.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[5-[2-(3,4,5-trihydroxyphenyl)ethyl]-3-pyridinyl]ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[4,5-dihydroxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715552
4-[2-[6-[2-(3,5-dihydroxyphenyl)ethyl]pyrazin-2-yl]ethyl]benzoic acid
CID 175639773
4-[2-[4-[2-(4-carboxyphenyl)ethyl]phenyl]ethyl]-2-hydroxybenzoic acid
CID 171715325
4-[2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715405
4-[2-[3-[2-(4-carboxyphenyl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid
CID 171715372
4-[2-[3-(hydroxymethyl)phenyl]ethyl]benzoic acid
CID 174540929
4-(2-Aminoethyl)-benzoic acid sodium
CID 70590830
2,6-dihydroxy-4-[2-(4-hydroxyphenyl)ethyl]benzoic acid
CID 131972187
4-(2-hydroxyethyl)benzoic acid
CID 506062
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
4-(2-aminoethyl)benzoic acid;hydron;chloride
CID 56844303
5-(2-bromoethyl)pyridine-3-carboxylic acid
CID 174535680

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[2-(3,4,5-trihydroxyphenyl)ethyl]-3-pyridinyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[5-[2-(3,4,5-trihydroxyphenyl)ethyl]-3-pyridinyl]ethyl]benzoic acid (CID 175639823) is 4-[2-[5-[2-(3,4,5-trihydroxyphenyl)ethyl]-3-pyridinyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[5-[2-(3,4,5-trihydroxyphenyl)ethyl]-3-pyridinyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[5-[2-(3,4,5-trihydroxyphenyl)ethyl]-3-pyridinyl]ethyl]benzoic acid is O=C(O)c1ccc(CCc2cncc(CCc3cc(O)c(O)c(O)c3)c2)cc1.
What is the InChIKey of 4-[2-[5-[2-(3,4,5-trihydroxyphenyl)ethyl]-3-pyridinyl]ethyl]benzoic acid?
The InChIKey is UXEYBVGOMSTVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c24-19-10-15(11-20(25)21(19)26)2-4-17-9-16(12-23-13-17)3-1-14-5-7-18(8-6-14)22(27)28/h5-13,24-26H,1-4H2,(H,27,28).
What are the key properties of 4-[2-[5-[2-(3,4,5-trihydroxyphenyl)ethyl]-3-pyridinyl]ethyl]benzoic acid?
4-[2-[5-[2-(3,4,5-trihydroxyphenyl)ethyl]-3-pyridinyl]ethyl]benzoic acid has a molecular weight of 379.41 g/mol, XLogP of 3.47, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[2-(3,4,5-trihydroxyphenyl)ethyl]-3-pyridinyl]ethyl]benzoic acid is sourced from PubChem (CID 175639823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).