(3-chlorophenyl) 3,4,5-trihydroxybenzoate

C13H9ClO5 — CID 88595944

IUPAC(3-chlorophenyl) 3,4,5-trihydroxybenzoate
SMILESO=C(Oc1cccc(Cl)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C13H9ClO5/c14-8-2-1-3-9(6-8)19-13(18)7-4-10(15)12(17)11(16)5-7/h1-6,15-17H
InChIKeyOTHAPMJEHBRJCT-UHFFFAOYSA-N
MW280.66 g/mol
LogP2.68
Rot. Bonds2

About (3-chlorophenyl) 3,4,5-trihydroxybenzoate

(3-chlorophenyl) 3,4,5-trihydroxybenzoate (PubChem CID 88595944) has the molecular formula C13H9ClO5 and a molecular weight of 280.66 g/mol. Its IUPAC name is (3-chlorophenyl) 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name(3-chlorophenyl) 3,4,5-trihydroxybenzoate
PubChem CID88595944
Molecular FormulaC13H9ClO5
Molecular Weight280.66 g/mol
Exact Mass280.01
IUPAC Name(3-chlorophenyl) 3,4,5-trihydroxybenzoate
SMILESO=C(Oc1cccc(Cl)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C13H9ClO5/c14-8-2-1-3-9(6-8)19-13(18)7-4-10(15)12(17)11(16)5-7/h1-6,15-17H
InChIKeyOTHAPMJEHBRJCT-UHFFFAOYSA-N
XLogP2.68
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.66
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze (3-chlorophenyl) 3,4,5-trihydroxybenzoate 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

(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
[5-[5-[3-[3-[3-[3-[3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate
CID 159531570
[6-(3,4,5-trihydroxybenzoyl)oxynaphthalen-2-yl] 3,4,5-trihydroxybenzoate
CID 25157655
(4-chlorophenyl) 3-chlorobenzoate
CID 23011218
[3-(3,4-dihydroxybenzoyl)oxyphenyl] 3,4-dihydroxybenzoate
CID 59350341
(3-chlorophenyl) 3-methylbut-2-enoate
CID 12733013
propan-2-yl 3-(3-chlorobenzoyl)oxybenzoate
CID 17162400
(3-chlorophenyl) 2-hydroxyacetate
CID 130620336
(3-chlorophenyl) prop-2-enoate
CID 10241458
(2-hydroxyphenyl) 3-chlorobenzoate
CID 4525221
propyl 3-(3-chlorobenzoyl)oxybenzoate
CID 17169663
1-O-(3-chlorophenyl) 2-O-(3,5-difluorophenyl) benzene-1,2-dicarboxylate
CID 6425951

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 3,4,5-trihydroxybenzoate?
The IUPAC name of (3-chlorophenyl) 3,4,5-trihydroxybenzoate (CID 88595944) is (3-chlorophenyl) 3,4,5-trihydroxybenzoate.
What is the SMILES notation for (3-chlorophenyl) 3,4,5-trihydroxybenzoate?
The canonical SMILES for (3-chlorophenyl) 3,4,5-trihydroxybenzoate is O=C(Oc1cccc(Cl)c1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of (3-chlorophenyl) 3,4,5-trihydroxybenzoate?
The InChIKey is OTHAPMJEHBRJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClO5/c14-8-2-1-3-9(6-8)19-13(18)7-4-10(15)12(17)11(16)5-7/h1-6,15-17H.
What are the key properties of (3-chlorophenyl) 3,4,5-trihydroxybenzoate?
(3-chlorophenyl) 3,4,5-trihydroxybenzoate has a molecular weight of 280.66 g/mol, XLogP of 2.68, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 88595944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).