5-chloro-3-[(3-methyl-4-phenylmethoxyphenyl)methyl]-2-phenylimidazole-4-carbaldehyde

C25H21ClN2O2 — CID 13228940

IUPAC5-chloro-3-[(3-methyl-4-phenylmethoxyphenyl)methyl]-2-phenylimidazole-4-carbaldehyde
SMILESCc1cc(Cn2c(-c3ccccc3)nc(Cl)c2C=O)ccc1OCc1ccccc1
InChIInChI=1S/C25H21ClN2O2/c1-18-14-20(12-13-23(18)30-17-19-8-4-2-5-9-19)15-28-22(16-29)24(26)27-25(28)21-10-6-3-7-11-21/h2-14,16H,15,17H2,1H3
InChIKeyBTXVCYIYIUFQKT-UHFFFAOYSA-N
MW416.91 g/mol
LogP5.95
Rot. Bonds7

About 5-chloro-3-[(3-methyl-4-phenylmethoxyphenyl)methyl]-2-phenylimidazole-4-carbaldehyde

5-chloro-3-[(3-methyl-4-phenylmethoxyphenyl)methyl]-2-phenylimidazole-4-carbaldehyde (PubChem CID 13228940) has the molecular formula C25H21ClN2O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is 5-chloro-3-[(3-methyl-4-phenylmethoxyphenyl)methyl]-2-phenylimidazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-[(3-methyl-4-phenylmethoxyphenyl)methyl]-2-phenylimidazole-4-carbaldehyde
PubChem CID13228940
Molecular FormulaC25H21ClN2O2
Molecular Weight416.91 g/mol
Exact Mass416.13
IUPAC Name5-chloro-3-[(3-methyl-4-phenylmethoxyphenyl)methyl]-2-phenylimidazole-4-carbaldehyde
SMILESCc1cc(Cn2c(-c3ccccc3)nc(Cl)c2C=O)ccc1OCc1ccccc1
InChIInChI=1S/C25H21ClN2O2/c1-18-14-20(12-13-23(18)30-17-19-8-4-2-5-9-19)15-28-22(16-29)24(26)27-25(28)21-10-6-3-7-11-21/h2-14,16H,15,17H2,1H3
InChIKeyBTXVCYIYIUFQKT-UHFFFAOYSA-N
XLogP5.95
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 55.95
H-Bond Donors ≤ 50
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 5-chloro-3-[(3-methyl-4-phenylmethoxyphenyl)methyl]-2-phenylimidazole-4-carbaldehyde?
The IUPAC name of 5-chloro-3-[(3-methyl-4-phenylmethoxyphenyl)methyl]-2-phenylimidazole-4-carbaldehyde (CID 13228940) is 5-chloro-3-[(3-methyl-4-phenylmethoxyphenyl)methyl]-2-phenylimidazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-3-[(3-methyl-4-phenylmethoxyphenyl)methyl]-2-phenylimidazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-3-[(3-methyl-4-phenylmethoxyphenyl)methyl]-2-phenylimidazole-4-carbaldehyde is Cc1cc(Cn2c(-c3ccccc3)nc(Cl)c2C=O)ccc1OCc1ccccc1.
What is the InChIKey of 5-chloro-3-[(3-methyl-4-phenylmethoxyphenyl)methyl]-2-phenylimidazole-4-carbaldehyde?
The InChIKey is BTXVCYIYIUFQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O2/c1-18-14-20(12-13-23(18)30-17-19-8-4-2-5-9-19)15-28-22(16-29)24(26)27-25(28)21-10-6-3-7-11-21/h2-14,16H,15,17H2,1H3.
What are the key properties of 5-chloro-3-[(3-methyl-4-phenylmethoxyphenyl)methyl]-2-phenylimidazole-4-carbaldehyde?
5-chloro-3-[(3-methyl-4-phenylmethoxyphenyl)methyl]-2-phenylimidazole-4-carbaldehyde has a molecular weight of 416.91 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(3-methyl-4-phenylmethoxyphenyl)methyl]-2-phenylimidazole-4-carbaldehyde is sourced from PubChem (CID 13228940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).