phenyl 2,3,4-trihydroxybenzoate;propyl 3,4,5-trihydroxybenzoate

C23H22O10 — CID 159338069

IUPACphenyl 2,3,4-trihydroxybenzoate;propyl 3,4,5-trihydroxybenzoate
SMILESCCCOC(=O)c1cc(O)c(O)c(O)c1.O=C(Oc1ccccc1)c1ccc(O)c(O)c1O
InChIInChI=1S/C13H10O5.C10H12O5/c14-10-7-6-9(11(15)12(10)16)13(17)18-8-4-2-1-3-5-8;1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h1-7,14-16H;4-5,11-13H,2-3H2,1H3
InChIKeyLFUIVOCIMSGUQF-UHFFFAOYSA-N
MW458.42 g/mol
LogP3.39
Rot. Bonds5

About phenyl 2,3,4-trihydroxybenzoate;propyl 3,4,5-trihydroxybenzoate

phenyl 2,3,4-trihydroxybenzoate;propyl 3,4,5-trihydroxybenzoate (PubChem CID 159338069) has the molecular formula C23H22O10 and a molecular weight of 458.42 g/mol. Its IUPAC name is phenyl 2,3,4-trihydroxybenzoate;propyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Namephenyl 2,3,4-trihydroxybenzoate;propyl 3,4,5-trihydroxybenzoate
PubChem CID159338069
Molecular FormulaC23H22O10
Molecular Weight458.42 g/mol
Exact Mass458.12
IUPAC Namephenyl 2,3,4-trihydroxybenzoate;propyl 3,4,5-trihydroxybenzoate
SMILESCCCOC(=O)c1cc(O)c(O)c(O)c1.O=C(Oc1ccccc1)c1ccc(O)c(O)c1O
InChIInChI=1S/C13H10O5.C10H12O5/c14-10-7-6-9(11(15)12(10)16)13(17)18-8-4-2-1-3-5-8;1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h1-7,14-16H;4-5,11-13H,2-3H2,1H3
InChIKeyLFUIVOCIMSGUQF-UHFFFAOYSA-N
XLogP3.39
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.42
LogP ≤ 53.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

propyl 3,4,5-trihydroxybenzoate
CID 4947
sodium;hydride;propyl 3,4,5-trihydroxybenzoate
CID 173298616
prop-2-enoic acid;propyl 3,4,5-trihydroxybenzoate
CID 174655836
(3-oxo-3-propoxypropyl) 3,4,5-trihydroxybenzoate
CID 87294959
propyl 3,4-dihydroxy-5-propoxybenzoate
CID 123862467
(3-propoxycarbonylphenyl) 2-chlorobenzoate
CID 17169617
propyl 3,5-dihydroxy-4-phenylmethoxybenzoate
CID 50923904
phenyl 4-hydroxy-2-propylbenzoate
CID 70366089
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
3-phenylpropyl 3,4,5-trihydroxybenzoate
CID 86058316
1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate
CID 154278572
diphenyl 4,6-dihydroxybenzene-1,3-dicarboxylate
CID 154114345

Frequently Asked Questions

What is the IUPAC name of phenyl 2,3,4-trihydroxybenzoate;propyl 3,4,5-trihydroxybenzoate?
The IUPAC name of phenyl 2,3,4-trihydroxybenzoate;propyl 3,4,5-trihydroxybenzoate (CID 159338069) is phenyl 2,3,4-trihydroxybenzoate;propyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for phenyl 2,3,4-trihydroxybenzoate;propyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for phenyl 2,3,4-trihydroxybenzoate;propyl 3,4,5-trihydroxybenzoate is CCCOC(=O)c1cc(O)c(O)c(O)c1.O=C(Oc1ccccc1)c1ccc(O)c(O)c1O.
What is the InChIKey of phenyl 2,3,4-trihydroxybenzoate;propyl 3,4,5-trihydroxybenzoate?
The InChIKey is LFUIVOCIMSGUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O5.C10H12O5/c14-10-7-6-9(11(15)12(10)16)13(17)18-8-4-2-1-3-5-8;1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h1-7,14-16H;4-5,11-13H,2-3H2,1H3.
What are the key properties of phenyl 2,3,4-trihydroxybenzoate;propyl 3,4,5-trihydroxybenzoate?
phenyl 2,3,4-trihydroxybenzoate;propyl 3,4,5-trihydroxybenzoate has a molecular weight of 458.42 g/mol, XLogP of 3.39, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2,3,4-trihydroxybenzoate;propyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 159338069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).