4-[3-(3,4-dihydroxyphenyl)pentoxy]-2-hydroxy-3-propylbenzoic acid

C21H26O6 — CID 67864173

IUPAC4-[3-(3,4-dihydroxyphenyl)pentoxy]-2-hydroxy-3-propylbenzoic acid
SMILESCCCc1c(OCCC(CC)c2ccc(O)c(O)c2)ccc(C(=O)O)c1O
InChIInChI=1S/C21H26O6/c1-3-5-15-19(9-7-16(20(15)24)21(25)26)27-11-10-13(4-2)14-6-8-17(22)18(23)12-14/h6-9,12-13,22-24H,3-5,10-11H2,1-2H3,(H,25,26)
InChIKeyQYYQRKCAFPLCAV-UHFFFAOYSA-N
MW374.43 g/mol
LogP4.42
Rot. Bonds9

About 4-[3-(3,4-dihydroxyphenyl)pentoxy]-2-hydroxy-3-propylbenzoic acid

4-[3-(3,4-dihydroxyphenyl)pentoxy]-2-hydroxy-3-propylbenzoic acid (PubChem CID 67864173) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is 4-[3-(3,4-dihydroxyphenyl)pentoxy]-2-hydroxy-3-propylbenzoic acid.

Molecular Properties

Compound Name4-[3-(3,4-dihydroxyphenyl)pentoxy]-2-hydroxy-3-propylbenzoic acid
PubChem CID67864173
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name4-[3-(3,4-dihydroxyphenyl)pentoxy]-2-hydroxy-3-propylbenzoic acid
SMILESCCCc1c(OCCC(CC)c2ccc(O)c(O)c2)ccc(C(=O)O)c1O
InChIInChI=1S/C21H26O6/c1-3-5-15-19(9-7-16(20(15)24)21(25)26)27-11-10-13(4-2)14-6-8-17(22)18(23)12-14/h6-9,12-13,22-24H,3-5,10-11H2,1-2H3,(H,25,26)
InChIKeyQYYQRKCAFPLCAV-UHFFFAOYSA-N
XLogP4.42
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 54.42
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-[3-(3,4-dihydroxyphenyl)pentoxy]-2-hydroxy-3-propylbenzoic 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-[6-(2,3-dihydroxyphenyl)decoxy]-2-hydroxy-3-propylbenzoic acid
CID 67864980
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
2-hydroxy-4-pentan-3-ylbenzoic acid
CID 126760292
2-hydroxy-4-[3-(4-oxalophenoxy)propoxy]-3-propylbenzoic acid
CID 19004486
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
CID 13019340
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 70501692
4-[6-(3,4-dihydroxy-2,5,6-trimethylphenyl)-6-oxohexoxy]-2-hydroxy-3-propylbenzoic acid
CID 14986432
2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CID 13389154
2-[3-chloro-4-[3-(3-hydroxy-4-pentanoyl-2-propylphenoxy)propyl]phenyl]propanoic acid
CID 54396144
2-[3-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butoxy]phenyl]sulfanylbenzoic acid
CID 11167836
6-(3,4-dipropoxyphenyl)octan-3-one
CID 83931984
1-[4-(3-chloropropoxy)-2-hydroxy-3-propylphenyl]-2-(3-hydroxy-4-methoxyphenyl)ethanone
CID 154078000

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dihydroxyphenyl)pentoxy]-2-hydroxy-3-propylbenzoic acid?
The IUPAC name of 4-[3-(3,4-dihydroxyphenyl)pentoxy]-2-hydroxy-3-propylbenzoic acid (CID 67864173) is 4-[3-(3,4-dihydroxyphenyl)pentoxy]-2-hydroxy-3-propylbenzoic acid.
What is the SMILES notation for 4-[3-(3,4-dihydroxyphenyl)pentoxy]-2-hydroxy-3-propylbenzoic acid?
The canonical SMILES for 4-[3-(3,4-dihydroxyphenyl)pentoxy]-2-hydroxy-3-propylbenzoic acid is CCCc1c(OCCC(CC)c2ccc(O)c(O)c2)ccc(C(=O)O)c1O.
What is the InChIKey of 4-[3-(3,4-dihydroxyphenyl)pentoxy]-2-hydroxy-3-propylbenzoic acid?
The InChIKey is QYYQRKCAFPLCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O6/c1-3-5-15-19(9-7-16(20(15)24)21(25)26)27-11-10-13(4-2)14-6-8-17(22)18(23)12-14/h6-9,12-13,22-24H,3-5,10-11H2,1-2H3,(H,25,26).
What are the key properties of 4-[3-(3,4-dihydroxyphenyl)pentoxy]-2-hydroxy-3-propylbenzoic acid?
4-[3-(3,4-dihydroxyphenyl)pentoxy]-2-hydroxy-3-propylbenzoic acid has a molecular weight of 374.43 g/mol, XLogP of 4.42, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dihydroxyphenyl)pentoxy]-2-hydroxy-3-propylbenzoic acid is sourced from PubChem (CID 67864173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).