[2-chloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylphenyl)methanone

C20H18ClNO — CID 3069797

IUPAC[2-chloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(-n3c(C)ccc3C)cc2Cl)cc1
InChIInChI=1S/C20H18ClNO/c1-13-4-8-16(9-5-13)20(23)18-11-10-17(12-19(18)21)22-14(2)6-7-15(22)3/h4-12H,1-3H3
InChIKeyIHDRPSXJIZAUEB-UHFFFAOYSA-N
MW323.82 g/mol
LogP5.29
Rot. Bonds3

About [2-chloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylphenyl)methanone

[2-chloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylphenyl)methanone (PubChem CID 3069797) has the molecular formula C20H18ClNO and a molecular weight of 323.82 g/mol. Its IUPAC name is [2-chloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[2-chloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylphenyl)methanone
PubChem CID3069797
Molecular FormulaC20H18ClNO
Molecular Weight323.82 g/mol
Exact Mass323.11
IUPAC Name[2-chloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(-n3c(C)ccc3C)cc2Cl)cc1
InChIInChI=1S/C20H18ClNO/c1-13-4-8-16(9-5-13)20(23)18-11-10-17(12-19(18)21)22-14(2)6-7-15(22)3/h4-12H,1-3H3
InChIKeyIHDRPSXJIZAUEB-UHFFFAOYSA-N
XLogP5.29
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.82
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylphenyl)methanone?
The IUPAC name of [2-chloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylphenyl)methanone (CID 3069797) is [2-chloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylphenyl)methanone.
What is the SMILES notation for [2-chloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylphenyl)methanone?
The canonical SMILES for [2-chloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc(-n3c(C)ccc3C)cc2Cl)cc1.
What is the InChIKey of [2-chloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylphenyl)methanone?
The InChIKey is IHDRPSXJIZAUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO/c1-13-4-8-16(9-5-13)20(23)18-11-10-17(12-19(18)21)22-14(2)6-7-15(22)3/h4-12H,1-3H3.
What are the key properties of [2-chloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylphenyl)methanone?
[2-chloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylphenyl)methanone has a molecular weight of 323.82 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylphenyl)methanone is sourced from PubChem (CID 3069797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).