CID 158726548

C19H12Cl4NaO2 — CID 158726548

IUPAC—
SMILESOc1cccc(C(c2ccccc2)c2cc(Cl)c(Cl)c(Cl)c2Cl)c1O.[Na]
InChIInChI=1S/C19H12Cl4O2.Na/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;
InChIKeyLSDOEZWYMACHBR-UHFFFAOYSA-N
MW437.11 g/mol
LogP6.51
Rot. Bonds3

About CID 158726548

CID 158726548 (PubChem CID 158726548) has the molecular formula C19H12Cl4NaO2 and a molecular weight of 437.11 g/mol.

Molecular Properties

Compound NameCID 158726548
PubChem CID158726548
Molecular FormulaC19H12Cl4NaO2
Molecular Weight437.11 g/mol
Exact Mass434.95
IUPAC Name—
SMILESOc1cccc(C(c2ccccc2)c2cc(Cl)c(Cl)c(Cl)c2Cl)c1O.[Na]
InChIInChI=1S/C19H12Cl4O2.Na/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;
InChIKeyLSDOEZWYMACHBR-UHFFFAOYSA-N
XLogP6.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.11
LogP ≤ 56.51
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 CID 158726548?
The IUPAC name of CID 158726548 (CID 158726548) is not available.
What is the SMILES notation for CID 158726548?
The canonical SMILES for CID 158726548 is Oc1cccc(C(c2ccccc2)c2cc(Cl)c(Cl)c(Cl)c2Cl)c1O.[Na].
What is the InChIKey of CID 158726548?
The InChIKey is LSDOEZWYMACHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl4O2.Na/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 CID 158726548?
CID 158726548 has a molecular weight of 437.11 g/mol, XLogP of 6.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158726548 is sourced from PubChem (CID 158726548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).