3-[phenyl-(2,3,4,5-tetrachlorophenyl)methyl]benzene-1,2-diol

C19H12Cl4O2 — CID 158726549

IUPAC3-[phenyl-(2,3,4,5-tetrachlorophenyl)methyl]benzene-1,2-diol
SMILESOc1cccc(C(c2ccccc2)c2cc(Cl)c(Cl)c(Cl)c2Cl)c1O
InChIInChI=1S/C19H12Cl4O2/c20-13-9-12(16(21)18(23)17(13)22)15(10-5-2-1-3-6-10)11-7-4-8-14(24)19(11)25/h1-9,15,24-25H
InChIKeyIKOMZJIQDQRGFN-UHFFFAOYSA-N
MW414.12 g/mol
LogP6.89
Rot. Bonds3

About 3-[phenyl-(2,3,4,5-tetrachlorophenyl)methyl]benzene-1,2-diol

3-[phenyl-(2,3,4,5-tetrachlorophenyl)methyl]benzene-1,2-diol (PubChem CID 158726549) has the molecular formula C19H12Cl4O2 and a molecular weight of 414.12 g/mol. Its IUPAC name is 3-[phenyl-(2,3,4,5-tetrachlorophenyl)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[phenyl-(2,3,4,5-tetrachlorophenyl)methyl]benzene-1,2-diol
PubChem CID158726549
Molecular FormulaC19H12Cl4O2
Molecular Weight414.12 g/mol
Exact Mass411.96
IUPAC Name3-[phenyl-(2,3,4,5-tetrachlorophenyl)methyl]benzene-1,2-diol
SMILESOc1cccc(C(c2ccccc2)c2cc(Cl)c(Cl)c(Cl)c2Cl)c1O
InChIInChI=1S/C19H12Cl4O2/c20-13-9-12(16(21)18(23)17(13)22)15(10-5-2-1-3-6-10)11-7-4-8-14(24)19(11)25/h1-9,15,24-25H
InChIKeyIKOMZJIQDQRGFN-UHFFFAOYSA-N
XLogP6.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.12
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[phenyl-(2,3,4,5-tetrachlorophenyl)methyl]benzene-1,2-diol?
The IUPAC name of 3-[phenyl-(2,3,4,5-tetrachlorophenyl)methyl]benzene-1,2-diol (CID 158726549) is 3-[phenyl-(2,3,4,5-tetrachlorophenyl)methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[phenyl-(2,3,4,5-tetrachlorophenyl)methyl]benzene-1,2-diol?
The canonical SMILES for 3-[phenyl-(2,3,4,5-tetrachlorophenyl)methyl]benzene-1,2-diol is Oc1cccc(C(c2ccccc2)c2cc(Cl)c(Cl)c(Cl)c2Cl)c1O.
What is the InChIKey of 3-[phenyl-(2,3,4,5-tetrachlorophenyl)methyl]benzene-1,2-diol?
The InChIKey is IKOMZJIQDQRGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl4O2/c20-13-9-12(16(21)18(23)17(13)22)15(10-5-2-1-3-6-10)11-7-4-8-14(24)19(11)25/h1-9,15,24-25H.
What are the key properties of 3-[phenyl-(2,3,4,5-tetrachlorophenyl)methyl]benzene-1,2-diol?
3-[phenyl-(2,3,4,5-tetrachlorophenyl)methyl]benzene-1,2-diol has a molecular weight of 414.12 g/mol, XLogP of 6.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[phenyl-(2,3,4,5-tetrachlorophenyl)methyl]benzene-1,2-diol is sourced from PubChem (CID 158726549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).