[4-(4-bromophenyl)phenyl]-[(1S,3S)-3-pentylcyclopentyl]methanone

C23H27BrO — CID 7232644

IUPAC[4-(4-bromophenyl)phenyl]-[(1S,3S)-3-pentylcyclopentyl]methanone
SMILESCCCCC[C@H]1CC[C@H](C(=O)c2ccc(-c3ccc(Br)cc3)cc2)C1
InChIInChI=1S/C23H27BrO/c1-2-3-4-5-17-6-7-21(16-17)23(25)20-10-8-18(9-11-20)19-12-14-22(24)15-13-19/h8-15,17,21H,2-7,16H2,1H3/t17-,21-/m0/s1
InChIKeyRRUPLKBAGGEDLS-UWJYYQICSA-N
MW399.37 g/mol
LogP7.30
Rot. Bonds7

About [4-(4-bromophenyl)phenyl]-[(1S,3S)-3-pentylcyclopentyl]methanone

[4-(4-bromophenyl)phenyl]-[(1S,3S)-3-pentylcyclopentyl]methanone (PubChem CID 7232644) has the molecular formula C23H27BrO and a molecular weight of 399.37 g/mol. Its IUPAC name is [4-(4-bromophenyl)phenyl]-[(1S,3S)-3-pentylcyclopentyl]methanone.

Molecular Properties

Compound Name[4-(4-bromophenyl)phenyl]-[(1S,3S)-3-pentylcyclopentyl]methanone
PubChem CID7232644
Molecular FormulaC23H27BrO
Molecular Weight399.37 g/mol
Exact Mass398.12
IUPAC Name[4-(4-bromophenyl)phenyl]-[(1S,3S)-3-pentylcyclopentyl]methanone
SMILESCCCCC[C@H]1CC[C@H](C(=O)c2ccc(-c3ccc(Br)cc3)cc2)C1
InChIInChI=1S/C23H27BrO/c1-2-3-4-5-17-6-7-21(16-17)23(25)20-10-8-18(9-11-20)19-12-14-22(24)15-13-19/h8-15,17,21H,2-7,16H2,1H3/t17-,21-/m0/s1
InChIKeyRRUPLKBAGGEDLS-UWJYYQICSA-N
XLogP7.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.37
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15135338
(4-butylcyclohexyl)-(4-iodophenyl)methanone
CID 43338206
[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(4-pentylcyclohexyl)benzoate
CID 4209946
(4-butylcyclohexyl)-(4-methoxyphenyl)methanone
CID 43160491
(4-bromophenyl)-[4-(methylamino)cyclohexyl]methanone
CID 116917587
1-[4-[4-(4-nonylcyclohexyl)phenyl]phenyl]pentane-1,3-dione
CID 20503090
cyclopropyl-[4-(4-propylphenyl)phenyl]methanone
CID 145118080
(4-bromocyclohexyl)-(4-bromophenyl)methanone
CID 58764697
(4-propan-2-ylphenyl)-(4-propylcyclohexyl)methanone
CID 65424840
(4-pentylcyclohexyl) 4-phenylbenzoate
CID 174910448
4,4,4-trifluoro-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butane-1,3-dione
CID 20503066
[4-(4-iodophenyl)phenyl]-(3-methylcyclopentyl)methanone
CID 142053699

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)phenyl]-[(1S,3S)-3-pentylcyclopentyl]methanone?
The IUPAC name of [4-(4-bromophenyl)phenyl]-[(1S,3S)-3-pentylcyclopentyl]methanone (CID 7232644) is [4-(4-bromophenyl)phenyl]-[(1S,3S)-3-pentylcyclopentyl]methanone.
What is the SMILES notation for [4-(4-bromophenyl)phenyl]-[(1S,3S)-3-pentylcyclopentyl]methanone?
The canonical SMILES for [4-(4-bromophenyl)phenyl]-[(1S,3S)-3-pentylcyclopentyl]methanone is CCCCC[C@H]1CC[C@H](C(=O)c2ccc(-c3ccc(Br)cc3)cc2)C1.
What is the InChIKey of [4-(4-bromophenyl)phenyl]-[(1S,3S)-3-pentylcyclopentyl]methanone?
The InChIKey is RRUPLKBAGGEDLS-UWJYYQICSA-N. The full InChI is InChI=1S/C23H27BrO/c1-2-3-4-5-17-6-7-21(16-17)23(25)20-10-8-18(9-11-20)19-12-14-22(24)15-13-19/h8-15,17,21H,2-7,16H2,1H3/t17-,21-/m0/s1.
What are the key properties of [4-(4-bromophenyl)phenyl]-[(1S,3S)-3-pentylcyclopentyl]methanone?
[4-(4-bromophenyl)phenyl]-[(1S,3S)-3-pentylcyclopentyl]methanone has a molecular weight of 399.37 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)phenyl]-[(1S,3S)-3-pentylcyclopentyl]methanone is sourced from PubChem (CID 7232644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).