9-[4-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid

C30H31ClN2O3 — CID 141040006

IUPAC9-[4-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid
SMILESO=C(Cc1cccc(Cl)c1)N1CCN(CCCCC2(C(=O)O)c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C30H31ClN2O3/c31-23-9-7-8-22(20-23)21-28(34)33-18-16-32(17-19-33)15-6-5-14-30(29(35)36)26-12-3-1-10-24(26)25-11-2-4-13-27(25)30/h1-4,7-13,20H,5-6,14-19,21H2,(H,35,36)
InChIKeyYEKLSAQVOBOCKL-UHFFFAOYSA-N
MW503.04 g/mol
LogP5.25
Rot. Bonds8

About 9-[4-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid

9-[4-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid (PubChem CID 141040006) has the molecular formula C30H31ClN2O3 and a molecular weight of 503.04 g/mol. Its IUPAC name is 9-[4-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid.

Molecular Properties

Compound Name9-[4-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid
PubChem CID141040006
Molecular FormulaC30H31ClN2O3
Molecular Weight503.04 g/mol
Exact Mass502.20
IUPAC Name9-[4-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid
SMILESO=C(Cc1cccc(Cl)c1)N1CCN(CCCCC2(C(=O)O)c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C30H31ClN2O3/c31-23-9-7-8-22(20-23)21-28(34)33-18-16-32(17-19-33)15-6-5-14-30(29(35)36)26-12-3-1-10-24(26)25-11-2-4-13-27(25)30/h1-4,7-13,20H,5-6,14-19,21H2,(H,35,36)
InChIKeyYEKLSAQVOBOCKL-UHFFFAOYSA-N
XLogP5.25
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.04
LogP ≤ 55.25
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-(4-bromophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid
CID 141040025
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-[4-(methoxymethyl)phenyl]acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine
CID 171932095
2-(3-chlorophenyl)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone
CID 71988771
2-(3-chlorophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63309755
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-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]acetonitrile
CID 63336887
9-[4-[4-(phenylcarbamoyl)-1,4-diazepan-1-yl]butyl]fluorene-9-carboxylic acid
CID 150262037
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone
CID 110798191
4-benzyl-1-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-5-one
CID 42366762
2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]-N'-hydroxyethanimidamide
CID 77011840

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid?
The IUPAC name of 9-[4-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid (CID 141040006) is 9-[4-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid.
What is the SMILES notation for 9-[4-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid?
The canonical SMILES for 9-[4-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid is O=C(Cc1cccc(Cl)c1)N1CCN(CCCCC2(C(=O)O)c3ccccc3-c3ccccc32)CC1.
What is the InChIKey of 9-[4-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid?
The InChIKey is YEKLSAQVOBOCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN2O3/c31-23-9-7-8-22(20-23)21-28(34)33-18-16-32(17-19-33)15-6-5-14-30(29(35)36)26-12-3-1-10-24(26)25-11-2-4-13-27(25)30/h1-4,7-13,20H,5-6,14-19,21H2,(H,35,36).
What are the key properties of 9-[4-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid?
9-[4-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid has a molecular weight of 503.04 g/mol, XLogP of 5.25, 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-(3-chlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid is sourced from PubChem (CID 141040006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).