2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc

C21H26O5Zn — CID 70268719

IUPAC2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc
SMILESO=C(O)c1ccc(OCCCCCCCCOc2ccccc2)cc1O.[Zn]
InChIInChI=1S/C21H26O5.Zn/c22-20-16-18(12-13-19(20)21(23)24)26-15-9-4-2-1-3-8-14-25-17-10-6-5-7-11-17;/h5-7,10-13,16,22H,1-4,8-9,14-15H2,(H,23,24);
InChIKeyDHEKDICBMUKQOA-UHFFFAOYSA-N
MW423.82 g/mol
LogP4.89
Rot. Bonds12

About 2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc

2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc (PubChem CID 70268719) has the molecular formula C21H26O5Zn and a molecular weight of 423.82 g/mol. Its IUPAC name is 2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc.

Molecular Properties

Compound Name2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc
PubChem CID70268719
Molecular FormulaC21H26O5Zn
Molecular Weight423.82 g/mol
Exact Mass422.11
IUPAC Name2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc
SMILESO=C(O)c1ccc(OCCCCCCCCOc2ccccc2)cc1O.[Zn]
InChIInChI=1S/C21H26O5.Zn/c22-20-16-18(12-13-19(20)21(23)24)26-15-9-4-2-1-3-8-14-25-17-10-6-5-7-11-17;/h5-7,10-13,16,22H,1-4,8-9,14-15H2,(H,23,24);
InChIKeyDHEKDICBMUKQOA-UHFFFAOYSA-N
XLogP4.89
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.82
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid
CID 71341364
4-[18-(benzenesulfonyl)octadecoxy]-2-hydroxybenzoic acid
CID 19105975
2-hydroxy-4-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 14177358
4-[2-(4-chlorophenoxy)ethoxy]-2-hydroxybenzoic acid
CID 19857045
4-(2-aminoethoxy)-2-hydroxybenzoic acid
CID 18506511
4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid
CID 23374955
1-[2-hydroxy-4-(3-phenoxypropoxy)phenyl]-2-phenylethanone
CID 54179065
2-hydroxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzoic acid
CID 19857055
2-hydroxy-4-(3-nitrooxypropoxy)benzoic acid
CID 59448732
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
[4-(6-aminohexoxy)-2-hydroxyphenyl]-phenylmethanone
CID 54336810
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc?
The IUPAC name of 2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc (CID 70268719) is 2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc.
What is the SMILES notation for 2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc?
The canonical SMILES for 2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc is O=C(O)c1ccc(OCCCCCCCCOc2ccccc2)cc1O.[Zn].
What is the InChIKey of 2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc?
The InChIKey is DHEKDICBMUKQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5.Zn/c22-20-16-18(12-13-19(20)21(23)24)26-15-9-4-2-1-3-8-14-25-17-10-6-5-7-11-17;/h5-7,10-13,16,22H,1-4,8-9,14-15H2,(H,23,24);.
What are the key properties of 2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc?
2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc has a molecular weight of 423.82 g/mol, XLogP of 4.89, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc is sourced from PubChem (CID 70268719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).