3,4-dihydroxy-2-(3-phenoxypropyl)benzoic acid

C16H16O5 — CID 70429914

IUPAC3,4-dihydroxy-2-(3-phenoxypropyl)benzoic acid
SMILESO=C(O)c1ccc(O)c(O)c1CCCOc1ccccc1
InChIInChI=1S/C16H16O5/c17-14-9-8-13(16(19)20)12(15(14)18)7-4-10-21-11-5-2-1-3-6-11/h1-3,5-6,8-9,17-18H,4,7,10H2,(H,19,20)
InChIKeyQLZITXCDHCVDPW-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.81
Rot. Bonds6

About 3,4-dihydroxy-2-(3-phenoxypropyl)benzoic acid

3,4-dihydroxy-2-(3-phenoxypropyl)benzoic acid (PubChem CID 70429914) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3,4-dihydroxy-2-(3-phenoxypropyl)benzoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-2-(3-phenoxypropyl)benzoic acid
PubChem CID70429914
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name3,4-dihydroxy-2-(3-phenoxypropyl)benzoic acid
SMILESO=C(O)c1ccc(O)c(O)c1CCCOc1ccccc1
InChIInChI=1S/C16H16O5/c17-14-9-8-13(16(19)20)12(15(14)18)7-4-10-21-11-5-2-1-3-6-11/h1-3,5-6,8-9,17-18H,4,7,10H2,(H,19,20)
InChIKeyQLZITXCDHCVDPW-UHFFFAOYSA-N
XLogP2.81
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc
CID 70268719
2-benzyl-3,4-dihydroxybenzoic acid
CID 22593474
2-(4-phenoxybutoxy)benzoic acid
CID 67413317
2,4-dihydroxy-6-methyl-3-(2-phenoxyethyl)benzoic acid
CID 88658173
2-methyl-4-(3-phenylpropoxy)benzoic acid
CID 81293485
4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid
CID 71341364
3-chloro-2,4-dihydroxy-5-(2-phenoxyethyl)benzoic acid
CID 88657813
2-bromo-3-fluoro-4-(2-phenoxyethoxy)benzoic acid
CID 107540662
2-methyl-5-(2-phenoxyethoxy)benzoic acid
CID 59058014
2-methyl-4-(3-phenoxypropylamino)benzoic acid
CID 81273769
2-hydroxy-4-(3-phenoxypropanoylamino)benzoic acid
CID 108806972
3-[3-carboxy-6-hydroxy-2-(4-phenylbutyl)phenyl]sulfonyl-4-hydroxy-2-(4-phenylbutyl)benzoic acid
CID 70358904

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-2-(3-phenoxypropyl)benzoic acid?
The IUPAC name of 3,4-dihydroxy-2-(3-phenoxypropyl)benzoic acid (CID 70429914) is 3,4-dihydroxy-2-(3-phenoxypropyl)benzoic acid.
What is the SMILES notation for 3,4-dihydroxy-2-(3-phenoxypropyl)benzoic acid?
The canonical SMILES for 3,4-dihydroxy-2-(3-phenoxypropyl)benzoic acid is O=C(O)c1ccc(O)c(O)c1CCCOc1ccccc1.
What is the InChIKey of 3,4-dihydroxy-2-(3-phenoxypropyl)benzoic acid?
The InChIKey is QLZITXCDHCVDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c17-14-9-8-13(16(19)20)12(15(14)18)7-4-10-21-11-5-2-1-3-6-11/h1-3,5-6,8-9,17-18H,4,7,10H2,(H,19,20).
What are the key properties of 3,4-dihydroxy-2-(3-phenoxypropyl)benzoic acid?
3,4-dihydroxy-2-(3-phenoxypropyl)benzoic acid has a molecular weight of 288.30 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-2-(3-phenoxypropyl)benzoic acid is sourced from PubChem (CID 70429914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).