sodium 3-[4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]benzoate

C22H15Cl2N2NaO2 — CID 23694730

IUPACsodium 3-[4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]benzoate
SMILESO=C([O-])c1cccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2)c1.[Na+]
InChIInChI=1S/C22H16Cl2N2O2.Na/c23-17-8-4-13(5-9-17)19-20(14-6-10-18(24)11-7-14)26-21(25-19)15-2-1-3-16(12-15)22(27)28;/h1-12,19-20H,(H,25,26)(H,27,28);/q;+1/p-1
InChIKeyXVFAEZWTTYRIFI-UHFFFAOYSA-M
MW433.27 g/mol
LogP1.19
Rot. Bonds4

About sodium 3-[4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]benzoate

sodium 3-[4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]benzoate (PubChem CID 23694730) has the molecular formula C22H15Cl2N2NaO2 and a molecular weight of 433.27 g/mol. Its IUPAC name is sodium 3-[4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]benzoate.

Molecular Properties

Compound Namesodium 3-[4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]benzoate
PubChem CID23694730
Molecular FormulaC22H15Cl2N2NaO2
Molecular Weight433.27 g/mol
Exact Mass432.04
IUPAC Namesodium 3-[4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]benzoate
SMILESO=C([O-])c1cccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2)c1.[Na+]
InChIInChI=1S/C22H16Cl2N2O2.Na/c23-17-8-4-13(5-9-17)19-20(14-6-10-18(24)11-7-14)26-21(25-19)15-2-1-3-16(12-15)22(27)28;/h1-12,19-20H,(H,25,26)(H,27,28);/q;+1/p-1
InChIKeyXVFAEZWTTYRIFI-UHFFFAOYSA-M
XLogP1.19
TPSA64.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.27
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]benzoate?
The IUPAC name of sodium 3-[4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]benzoate (CID 23694730) is sodium 3-[4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]benzoate.
What is the SMILES notation for sodium 3-[4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]benzoate?
The canonical SMILES for sodium 3-[4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]benzoate is O=C([O-])c1cccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2)c1.[Na+].
What is the InChIKey of sodium 3-[4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]benzoate?
The InChIKey is XVFAEZWTTYRIFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H16Cl2N2O2.Na/c23-17-8-4-13(5-9-17)19-20(14-6-10-18(24)11-7-14)26-21(25-19)15-2-1-3-16(12-15)22(27)28;/h1-12,19-20H,(H,25,26)(H,27,28);/q;+1/p-1.
What are the key properties of sodium 3-[4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]benzoate?
sodium 3-[4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]benzoate has a molecular weight of 433.27 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]benzoate is sourced from PubChem (CID 23694730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).