9-[4-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid

C30H31BrN2O3 — CID 141040025

IUPAC9-[4-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid
SMILESO=C(Cc1ccc(Br)cc1)N1CCN(CCCCC2(C(=O)O)c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C30H31BrN2O3/c31-23-13-11-22(12-14-23)21-28(34)33-19-17-32(18-20-33)16-6-5-15-30(29(35)36)26-9-3-1-7-24(26)25-8-2-4-10-27(25)30/h1-4,7-14H,5-6,15-21H2,(H,35,36)
InChIKeyAWPYDKHJWXCFCZ-UHFFFAOYSA-N
MW547.49 g/mol
LogP5.36
Rot. Bonds8

About 9-[4-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid

9-[4-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid (PubChem CID 141040025) has the molecular formula C30H31BrN2O3 and a molecular weight of 547.49 g/mol. Its IUPAC name is 9-[4-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid.

Molecular Properties

Compound Name9-[4-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid
PubChem CID141040025
Molecular FormulaC30H31BrN2O3
Molecular Weight547.49 g/mol
Exact Mass546.15
IUPAC Name9-[4-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid
SMILESO=C(Cc1ccc(Br)cc1)N1CCN(CCCCC2(C(=O)O)c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C30H31BrN2O3/c31-23-13-11-22(12-14-23)21-28(34)33-19-17-32(18-20-33)16-6-5-15-30(29(35)36)26-9-3-1-7-24(26)25-8-2-4-10-27(25)30/h1-4,7-14H,5-6,15-21H2,(H,35,36)
InChIKeyAWPYDKHJWXCFCZ-UHFFFAOYSA-N
XLogP5.36
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.49
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-[4-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid
CID 141040006
9-[4-[4-[2-[4-(methoxymethyl)phenyl]acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine
CID 171932095
9-[4-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine
CID 162621753
9-[4-[4-(2-cyclohexylacetyl)piperazin-1-yl]butyl]fluorene-9-carboxylic acid
CID 174461621
9-[4-[4-[2-(9H-fluoren-4-yl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethylazanide
CID 159911324
2-(4-bromophenyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone
CID 63395536
9-[4-[4-(phenylcarbamoyl)-1,4-diazepan-1-yl]butyl]fluorene-9-carboxylic acid
CID 150262037
1-(4-pentylpiperazin-1-yl)-2-phenylethanone
CID 113075097
2-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 884392
N-benzyl-2-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]acetamide
CID 34436116
9-[4-(4-phenylpiperazin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 15475487
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-phenylethanone
CID 110290610

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid?
The IUPAC name of 9-[4-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid (CID 141040025) is 9-[4-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid.
What is the SMILES notation for 9-[4-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid?
The canonical SMILES for 9-[4-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid is O=C(Cc1ccc(Br)cc1)N1CCN(CCCCC2(C(=O)O)c3ccccc3-c3ccccc32)CC1.
What is the InChIKey of 9-[4-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid?
The InChIKey is AWPYDKHJWXCFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrN2O3/c31-23-13-11-22(12-14-23)21-28(34)33-19-17-32(18-20-33)16-6-5-15-30(29(35)36)26-9-3-1-7-24(26)25-8-2-4-10-27(25)30/h1-4,7-14H,5-6,15-21H2,(H,35,36).
What are the key properties of 9-[4-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid?
9-[4-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid has a molecular weight of 547.49 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid is sourced from PubChem (CID 141040025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).