4-[2-[3-[2-(4-carboxy-3-hydroxyphenyl)ethyl]-5-hydroxyphenyl]ethyl]-2-hydroxybenzoic acid

C24H22O7 — CID 171715379

IUPAC4-[2-[3-[2-(4-carboxy-3-hydroxyphenyl)ethyl]-5-hydroxyphenyl]ethyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(CCc2cc(O)cc(CCc3ccc(C(=O)O)c(O)c3)c2)cc1O
InChIInChI=1S/C24H22O7/c25-18-10-16(3-1-14-5-7-19(23(28)29)21(26)12-14)9-17(11-18)4-2-15-6-8-20(24(30)31)22(27)13-15/h5-13,25-27H,1-4H2,(H,28,29)(H,30,31)
InChIKeyDEUXAXDPKPAREP-UHFFFAOYSA-N
MW422.43 g/mol
LogP3.77
Rot. Bonds8

About 4-[2-[3-[2-(4-carboxy-3-hydroxyphenyl)ethyl]-5-hydroxyphenyl]ethyl]-2-hydroxybenzoic acid

4-[2-[3-[2-(4-carboxy-3-hydroxyphenyl)ethyl]-5-hydroxyphenyl]ethyl]-2-hydroxybenzoic acid (PubChem CID 171715379) has the molecular formula C24H22O7 and a molecular weight of 422.43 g/mol. Its IUPAC name is 4-[2-[3-[2-(4-carboxy-3-hydroxyphenyl)ethyl]-5-hydroxyphenyl]ethyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[2-[3-[2-(4-carboxy-3-hydroxyphenyl)ethyl]-5-hydroxyphenyl]ethyl]-2-hydroxybenzoic acid
PubChem CID171715379
Molecular FormulaC24H22O7
Molecular Weight422.43 g/mol
Exact Mass422.14
IUPAC Name4-[2-[3-[2-(4-carboxy-3-hydroxyphenyl)ethyl]-5-hydroxyphenyl]ethyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(CCc2cc(O)cc(CCc3ccc(C(=O)O)c(O)c3)c2)cc1O
InChIInChI=1S/C24H22O7/c25-18-10-16(3-1-14-5-7-19(23(28)29)21(26)12-14)9-17(11-18)4-2-15-6-8-20(24(30)31)22(27)13-15/h5-13,25-27H,1-4H2,(H,28,29)(H,30,31)
InChIKeyDEUXAXDPKPAREP-UHFFFAOYSA-N
XLogP3.77
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 53.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 4-[2-[3-[2-(4-carboxy-3-hydroxyphenyl)ethyl]-5-hydroxyphenyl]ethyl]-2-hydroxybenzoic acid with MolForge

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Related Compounds

4-[2-[3-[2-(3,5-dihydroxyphenyl)ethyl]phenyl]ethyl]-2-hydroxybenzoic acid
CID 171715672
4-[2-[4-[2-(4-carboxyphenyl)ethyl]phenyl]ethyl]-2-hydroxybenzoic acid
CID 171715325
4-butyl-2-hydroxybenzoic acid
CID 14895249
2,4-dihydroxybenzoic acid
CID 1491
2-hydroxy-4-(propan-2-yloxymethyl)benzoic acid
CID 83884862
2,6-dihydroxy-4-[2-(4-hydroxyphenyl)ethyl]benzoic acid
CID 131972187
2-hydroxy-4-(nitromethyl)benzoic acid
CID 19879867
4-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxybenzoic acid
CID 175278741
4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid
CID 71341364
calcium;2-hydroxy-4-tetradecylbenzoic acid;2-oxido-4-tetradecylbenzoate
CID 101311350
2-hydroxy-4-(morpholin-4-ylmethyl)benzoic acid;hydrochloride
CID 69296468
2-methyl-4-(2-phenylethyl)benzoic acid
CID 71133874

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[2-(4-carboxy-3-hydroxyphenyl)ethyl]-5-hydroxyphenyl]ethyl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[2-[3-[2-(4-carboxy-3-hydroxyphenyl)ethyl]-5-hydroxyphenyl]ethyl]-2-hydroxybenzoic acid (CID 171715379) is 4-[2-[3-[2-(4-carboxy-3-hydroxyphenyl)ethyl]-5-hydroxyphenyl]ethyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[2-[3-[2-(4-carboxy-3-hydroxyphenyl)ethyl]-5-hydroxyphenyl]ethyl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[2-[3-[2-(4-carboxy-3-hydroxyphenyl)ethyl]-5-hydroxyphenyl]ethyl]-2-hydroxybenzoic acid is O=C(O)c1ccc(CCc2cc(O)cc(CCc3ccc(C(=O)O)c(O)c3)c2)cc1O.
What is the InChIKey of 4-[2-[3-[2-(4-carboxy-3-hydroxyphenyl)ethyl]-5-hydroxyphenyl]ethyl]-2-hydroxybenzoic acid?
The InChIKey is DEUXAXDPKPAREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O7/c25-18-10-16(3-1-14-5-7-19(23(28)29)21(26)12-14)9-17(11-18)4-2-15-6-8-20(24(30)31)22(27)13-15/h5-13,25-27H,1-4H2,(H,28,29)(H,30,31).
What are the key properties of 4-[2-[3-[2-(4-carboxy-3-hydroxyphenyl)ethyl]-5-hydroxyphenyl]ethyl]-2-hydroxybenzoic acid?
4-[2-[3-[2-(4-carboxy-3-hydroxyphenyl)ethyl]-5-hydroxyphenyl]ethyl]-2-hydroxybenzoic acid has a molecular weight of 422.43 g/mol, XLogP of 3.77, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[2-(4-carboxy-3-hydroxyphenyl)ethyl]-5-hydroxyphenyl]ethyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 171715379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).