4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butanoic acid

C15H14ClNO3 — CID 177375506

IUPAC4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butanoic acid
SMILESO=C(O)CCCn1cccc1C(=O)c1ccccc1Cl
InChIInChI=1S/C15H14ClNO3/c16-12-6-2-1-5-11(12)15(20)13-7-3-9-17(13)10-4-8-14(18)19/h1-3,5-7,9H,4,8,10H2,(H,18,19)
InChIKeyBCKGHIMESBAZDY-UHFFFAOYSA-N
MW291.73 g/mol
LogP3.24
Rot. Bonds6

About 4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butanoic acid

4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butanoic acid (PubChem CID 177375506) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is 4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butanoic acid
PubChem CID177375506
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Name4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butanoic acid
SMILESO=C(O)CCCn1cccc1C(=O)c1ccccc1Cl
InChIInChI=1S/C15H14ClNO3/c16-12-6-2-1-5-11(12)15(20)13-7-3-9-17(13)10-4-8-14(18)19/h1-3,5-7,9H,4,8,10H2,(H,18,19)
InChIKeyBCKGHIMESBAZDY-UHFFFAOYSA-N
XLogP3.24
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butanoic acid?
The IUPAC name of 4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butanoic acid (CID 177375506) is 4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butanoic acid.
What is the SMILES notation for 4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butanoic acid?
The canonical SMILES for 4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butanoic acid is O=C(O)CCCn1cccc1C(=O)c1ccccc1Cl.
What is the InChIKey of 4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butanoic acid?
The InChIKey is BCKGHIMESBAZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3/c16-12-6-2-1-5-11(12)15(20)13-7-3-9-17(13)10-4-8-14(18)19/h1-3,5-7,9H,4,8,10H2,(H,18,19).
What are the key properties of 4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butanoic acid?
4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butanoic acid has a molecular weight of 291.73 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butanoic acid is sourced from PubChem (CID 177375506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).