4,5-bis(4-chlorophenyl)-2-[2-(2-methylbutoxy)phenyl]-4,5-dihydroimidazole-1-carbaldehyde

C27H26Cl2N2O2 — CID 87712246

IUPAC4,5-bis(4-chlorophenyl)-2-[2-(2-methylbutoxy)phenyl]-4,5-dihydroimidazole-1-carbaldehyde
SMILESCCC(C)COc1ccccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C=O
InChIInChI=1S/C27H26Cl2N2O2/c1-3-18(2)16-33-24-7-5-4-6-23(24)27-30-25(19-8-12-21(28)13-9-19)26(31(27)17-32)20-10-14-22(29)15-11-20/h4-15,17-18,25-26H,3,16H2,1-2H3
InChIKeyHVCKCZJDHKLLBN-UHFFFAOYSA-N
MW481.42 g/mol
LogP7.12
Rot. Bonds8

About 4,5-bis(4-chlorophenyl)-2-[2-(2-methylbutoxy)phenyl]-4,5-dihydroimidazole-1-carbaldehyde

4,5-bis(4-chlorophenyl)-2-[2-(2-methylbutoxy)phenyl]-4,5-dihydroimidazole-1-carbaldehyde (PubChem CID 87712246) has the molecular formula C27H26Cl2N2O2 and a molecular weight of 481.42 g/mol. Its IUPAC name is 4,5-bis(4-chlorophenyl)-2-[2-(2-methylbutoxy)phenyl]-4,5-dihydroimidazole-1-carbaldehyde.

Molecular Properties

Compound Name4,5-bis(4-chlorophenyl)-2-[2-(2-methylbutoxy)phenyl]-4,5-dihydroimidazole-1-carbaldehyde
PubChem CID87712246
Molecular FormulaC27H26Cl2N2O2
Molecular Weight481.42 g/mol
Exact Mass480.14
IUPAC Name4,5-bis(4-chlorophenyl)-2-[2-(2-methylbutoxy)phenyl]-4,5-dihydroimidazole-1-carbaldehyde
SMILESCCC(C)COc1ccccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C=O
InChIInChI=1S/C27H26Cl2N2O2/c1-3-18(2)16-33-24-7-5-4-6-23(24)27-30-25(19-8-12-21(28)13-9-19)26(31(27)17-32)20-10-14-22(29)15-11-20/h4-15,17-18,25-26H,3,16H2,1-2H3
InChIKeyHVCKCZJDHKLLBN-UHFFFAOYSA-N
XLogP7.12
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.42
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-(2-methylbutoxy)phenyl]-4,5-dihydroimidazole-1-carbaldehyde?
The IUPAC name of 4,5-bis(4-chlorophenyl)-2-[2-(2-methylbutoxy)phenyl]-4,5-dihydroimidazole-1-carbaldehyde (CID 87712246) is 4,5-bis(4-chlorophenyl)-2-[2-(2-methylbutoxy)phenyl]-4,5-dihydroimidazole-1-carbaldehyde.
What is the SMILES notation for 4,5-bis(4-chlorophenyl)-2-[2-(2-methylbutoxy)phenyl]-4,5-dihydroimidazole-1-carbaldehyde?
The canonical SMILES for 4,5-bis(4-chlorophenyl)-2-[2-(2-methylbutoxy)phenyl]-4,5-dihydroimidazole-1-carbaldehyde is CCC(C)COc1ccccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C=O.
What is the InChIKey of 4,5-bis(4-chlorophenyl)-2-[2-(2-methylbutoxy)phenyl]-4,5-dihydroimidazole-1-carbaldehyde?
The InChIKey is HVCKCZJDHKLLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N2O2/c1-3-18(2)16-33-24-7-5-4-6-23(24)27-30-25(19-8-12-21(28)13-9-19)26(31(27)17-32)20-10-14-22(29)15-11-20/h4-15,17-18,25-26H,3,16H2,1-2H3.
What are the key properties of 4,5-bis(4-chlorophenyl)-2-[2-(2-methylbutoxy)phenyl]-4,5-dihydroimidazole-1-carbaldehyde?
4,5-bis(4-chlorophenyl)-2-[2-(2-methylbutoxy)phenyl]-4,5-dihydroimidazole-1-carbaldehyde has a molecular weight of 481.42 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-chlorophenyl)-2-[2-(2-methylbutoxy)phenyl]-4,5-dihydroimidazole-1-carbaldehyde is sourced from PubChem (CID 87712246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).