4,5-bis(4-chlorophenyl)-2-[3-ethyl-5-(methoxymethyl)phenyl]-4,5-dihydro-1H-imidazole;formic acid

C26H26Cl2N2O3 — CID 142254350

IUPAC4,5-bis(4-chlorophenyl)-2-[3-ethyl-5-(methoxymethyl)phenyl]-4,5-dihydro-1H-imidazole;formic acid
SMILESCCc1cc(COC)cc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2)c1.O=CO
InChIInChI=1S/C25H24Cl2N2O.CH2O2/c1-3-16-12-17(15-30-2)14-20(13-16)25-28-23(18-4-8-21(26)9-5-18)24(29-25)19-6-10-22(27)11-7-19;2-1-3/h4-14,23-24H,3,15H2,1-2H3,(H,28,29);1H,(H,2,3)
InChIKeyIQSDRTYWVMCYCW-UHFFFAOYSA-N
MW485.41 g/mol
LogP6.24
Rot. Bonds6

About 4,5-bis(4-chlorophenyl)-2-[3-ethyl-5-(methoxymethyl)phenyl]-4,5-dihydro-1H-imidazole;formic acid

4,5-bis(4-chlorophenyl)-2-[3-ethyl-5-(methoxymethyl)phenyl]-4,5-dihydro-1H-imidazole;formic acid (PubChem CID 142254350) has the molecular formula C26H26Cl2N2O3 and a molecular weight of 485.41 g/mol. Its IUPAC name is 4,5-bis(4-chlorophenyl)-2-[3-ethyl-5-(methoxymethyl)phenyl]-4,5-dihydro-1H-imidazole;formic acid.

Molecular Properties

Compound Name4,5-bis(4-chlorophenyl)-2-[3-ethyl-5-(methoxymethyl)phenyl]-4,5-dihydro-1H-imidazole;formic acid
PubChem CID142254350
Molecular FormulaC26H26Cl2N2O3
Molecular Weight485.41 g/mol
Exact Mass484.13
IUPAC Name4,5-bis(4-chlorophenyl)-2-[3-ethyl-5-(methoxymethyl)phenyl]-4,5-dihydro-1H-imidazole;formic acid
SMILESCCc1cc(COC)cc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2)c1.O=CO
InChIInChI=1S/C25H24Cl2N2O.CH2O2/c1-3-16-12-17(15-30-2)14-20(13-16)25-28-23(18-4-8-21(26)9-5-18)24(29-25)19-6-10-22(27)11-7-19;2-1-3/h4-14,23-24H,3,15H2,1-2H3,(H,28,29);1H,(H,2,3)
InChIKeyIQSDRTYWVMCYCW-UHFFFAOYSA-N
XLogP6.24
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.41
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-chlorophenyl)-2-[3-ethyl-5-(methoxymethyl)phenyl]-4,5-dihydro-1H-imidazole;formic acid?
The IUPAC name of 4,5-bis(4-chlorophenyl)-2-[3-ethyl-5-(methoxymethyl)phenyl]-4,5-dihydro-1H-imidazole;formic acid (CID 142254350) is 4,5-bis(4-chlorophenyl)-2-[3-ethyl-5-(methoxymethyl)phenyl]-4,5-dihydro-1H-imidazole;formic acid.
What is the SMILES notation for 4,5-bis(4-chlorophenyl)-2-[3-ethyl-5-(methoxymethyl)phenyl]-4,5-dihydro-1H-imidazole;formic acid?
The canonical SMILES for 4,5-bis(4-chlorophenyl)-2-[3-ethyl-5-(methoxymethyl)phenyl]-4,5-dihydro-1H-imidazole;formic acid is CCc1cc(COC)cc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2)c1.O=CO.
What is the InChIKey of 4,5-bis(4-chlorophenyl)-2-[3-ethyl-5-(methoxymethyl)phenyl]-4,5-dihydro-1H-imidazole;formic acid?
The InChIKey is IQSDRTYWVMCYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N2O.CH2O2/c1-3-16-12-17(15-30-2)14-20(13-16)25-28-23(18-4-8-21(26)9-5-18)24(29-25)19-6-10-22(27)11-7-19;2-1-3/h4-14,23-24H,3,15H2,1-2H3,(H,28,29);1H,(H,2,3).
What are the key properties of 4,5-bis(4-chlorophenyl)-2-[3-ethyl-5-(methoxymethyl)phenyl]-4,5-dihydro-1H-imidazole;formic acid?
4,5-bis(4-chlorophenyl)-2-[3-ethyl-5-(methoxymethyl)phenyl]-4,5-dihydro-1H-imidazole;formic acid has a molecular weight of 485.41 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-chlorophenyl)-2-[3-ethyl-5-(methoxymethyl)phenyl]-4,5-dihydro-1H-imidazole;formic acid is sourced from PubChem (CID 142254350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).