1-(3-chlorophenyl)-2,5-diphenylpyrrole-3-carbaldehyde

C23H16ClNO — CID 4767660

IUPAC1-(3-chlorophenyl)-2,5-diphenylpyrrole-3-carbaldehyde
SMILESO=Cc1cc(-c2ccccc2)n(-c2cccc(Cl)c2)c1-c1ccccc1
InChIInChI=1S/C23H16ClNO/c24-20-12-7-13-21(15-20)25-22(17-8-3-1-4-9-17)14-19(16-26)23(25)18-10-5-2-6-11-18/h1-16H
InChIKeyKBDFUUXHABCIPK-UHFFFAOYSA-N
MW357.84 g/mol
LogP6.28
Rot. Bonds4

About 1-(3-chlorophenyl)-2,5-diphenylpyrrole-3-carbaldehyde

1-(3-chlorophenyl)-2,5-diphenylpyrrole-3-carbaldehyde (PubChem CID 4767660) has the molecular formula C23H16ClNO and a molecular weight of 357.84 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2,5-diphenylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2,5-diphenylpyrrole-3-carbaldehyde
PubChem CID4767660
Molecular FormulaC23H16ClNO
Molecular Weight357.84 g/mol
Exact Mass357.09
IUPAC Name1-(3-chlorophenyl)-2,5-diphenylpyrrole-3-carbaldehyde
SMILESO=Cc1cc(-c2ccccc2)n(-c2cccc(Cl)c2)c1-c1ccccc1
InChIInChI=1S/C23H16ClNO/c24-20-12-7-13-21(15-20)25-22(17-8-3-1-4-9-17)14-19(16-26)23(25)18-10-5-2-6-11-18/h1-16H
InChIKeyKBDFUUXHABCIPK-UHFFFAOYSA-N
XLogP6.28
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.84
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2,5-diphenylpyrrole-3-carbaldehyde?
The IUPAC name of 1-(3-chlorophenyl)-2,5-diphenylpyrrole-3-carbaldehyde (CID 4767660) is 1-(3-chlorophenyl)-2,5-diphenylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(3-chlorophenyl)-2,5-diphenylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-(3-chlorophenyl)-2,5-diphenylpyrrole-3-carbaldehyde is O=Cc1cc(-c2ccccc2)n(-c2cccc(Cl)c2)c1-c1ccccc1.
What is the InChIKey of 1-(3-chlorophenyl)-2,5-diphenylpyrrole-3-carbaldehyde?
The InChIKey is KBDFUUXHABCIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClNO/c24-20-12-7-13-21(15-20)25-22(17-8-3-1-4-9-17)14-19(16-26)23(25)18-10-5-2-6-11-18/h1-16H.
What are the key properties of 1-(3-chlorophenyl)-2,5-diphenylpyrrole-3-carbaldehyde?
1-(3-chlorophenyl)-2,5-diphenylpyrrole-3-carbaldehyde has a molecular weight of 357.84 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2,5-diphenylpyrrole-3-carbaldehyde is sourced from PubChem (CID 4767660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).