4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butyl benzoate

C22H20ClNO3 — CID 177375494

IUPAC4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butyl benzoate
SMILESO=C(OCCCCn1cccc1C(=O)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C22H20ClNO3/c23-19-12-5-4-11-18(19)21(25)20-13-8-15-24(20)14-6-7-16-27-22(26)17-9-2-1-3-10-17/h1-5,8-13,15H,6-7,14,16H2
InChIKeyNURQWTJKNLREAR-UHFFFAOYSA-N
MW381.86 g/mol
LogP5.01
Rot. Bonds8

About 4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butyl benzoate

4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butyl benzoate (PubChem CID 177375494) has the molecular formula C22H20ClNO3 and a molecular weight of 381.86 g/mol. Its IUPAC name is 4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butyl benzoate.

Molecular Properties

Compound Name4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butyl benzoate
PubChem CID177375494
Molecular FormulaC22H20ClNO3
Molecular Weight381.86 g/mol
Exact Mass381.11
IUPAC Name4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butyl benzoate
SMILESO=C(OCCCCn1cccc1C(=O)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C22H20ClNO3/c23-19-12-5-4-11-18(19)21(25)20-13-8-15-24(20)14-6-7-16-27-22(26)17-9-2-1-3-10-17/h1-5,8-13,15H,6-7,14,16H2
InChIKeyNURQWTJKNLREAR-UHFFFAOYSA-N
XLogP5.01
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.86
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butyl benzoate?
The IUPAC name of 4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butyl benzoate (CID 177375494) is 4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butyl benzoate.
What is the SMILES notation for 4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butyl benzoate?
The canonical SMILES for 4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butyl benzoate is O=C(OCCCCn1cccc1C(=O)c1ccccc1Cl)c1ccccc1.
What is the InChIKey of 4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butyl benzoate?
The InChIKey is NURQWTJKNLREAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO3/c23-19-12-5-4-11-18(19)21(25)20-13-8-15-24(20)14-6-7-16-27-22(26)17-9-2-1-3-10-17/h1-5,8-13,15H,6-7,14,16H2.
What are the key properties of 4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butyl benzoate?
4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butyl benzoate has a molecular weight of 381.86 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butyl benzoate is sourced from PubChem (CID 177375494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).