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

C23H22O7 — CID 171715552

IUPAC4-[2-[4,5-dihydroxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCc2cc(O)c(O)cc2CCc2cc(O)c(O)c(O)c2)cc1
InChIInChI=1S/C23H22O7/c24-18-11-16(7-3-13-1-5-15(6-2-13)23(29)30)17(12-19(18)25)8-4-14-9-20(26)22(28)21(27)10-14/h1-2,5-6,9-12,24-28H,3-4,7-8H2,(H,29,30)
InChIKeyFAHGYXBYNGAOTH-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.48
Rot. Bonds7

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

4-[2-[4,5-dihydroxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid (PubChem CID 171715552) has the molecular formula C23H22O7 and a molecular weight of 410.42 g/mol. Its IUPAC name is 4-[2-[4,5-dihydroxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4,5-dihydroxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid
PubChem CID171715552
Molecular FormulaC23H22O7
Molecular Weight410.42 g/mol
Exact Mass410.14
IUPAC Name4-[2-[4,5-dihydroxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCc2cc(O)c(O)cc2CCc2cc(O)c(O)c(O)c2)cc1
InChIInChI=1S/C23H22O7/c24-18-11-16(7-3-13-1-5-15(6-2-13)23(29)30)17(12-19(18)25)8-4-14-9-20(26)22(28)21(27)10-14/h1-2,5-6,9-12,24-28H,3-4,7-8H2,(H,29,30)
InChIKeyFAHGYXBYNGAOTH-UHFFFAOYSA-N
XLogP3.48
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.42
LogP ≤ 53.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-carboxyphenyl)ethyl]phenyl]ethyl]-2-hydroxybenzoic acid
CID 171715325
4-[2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715405
4-(2-Aminoethyl)-benzoic acid sodium
CID 70590830
2,6-dihydroxy-4-[2-(4-hydroxyphenyl)ethyl]benzoic acid
CID 131972187
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
4-(2-aminoethyl)benzoic acid;hydron;chloride
CID 56844303
4-[2-(2-phenoxyphenyl)ethyl]benzoic acid
CID 22400838
3,4,5-trihydroxybenzoic acid
CID 370
2-(3,4-dihydroxyphenyl)acetic acid
CID 547

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4,5-dihydroxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[4,5-dihydroxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid (CID 171715552) is 4-[2-[4,5-dihydroxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[4,5-dihydroxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[4,5-dihydroxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid is O=C(O)c1ccc(CCc2cc(O)c(O)cc2CCc2cc(O)c(O)c(O)c2)cc1.
What is the InChIKey of 4-[2-[4,5-dihydroxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid?
The InChIKey is FAHGYXBYNGAOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O7/c24-18-11-16(7-3-13-1-5-15(6-2-13)23(29)30)17(12-19(18)25)8-4-14-9-20(26)22(28)21(27)10-14/h1-2,5-6,9-12,24-28H,3-4,7-8H2,(H,29,30).
What are the key properties of 4-[2-[4,5-dihydroxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid?
4-[2-[4,5-dihydroxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid has a molecular weight of 410.42 g/mol, XLogP of 3.48, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4,5-dihydroxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 171715552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).