(4-bromophenyl)-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone

C27H25BrO3 — CID 122230859

IUPAC(4-bromophenyl)-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone
SMILESC=C1C[C@](O)(c2ccc(C)cc2)[C@](O)(c2ccc(C)cc2)C1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C27H25BrO3/c1-17-4-10-21(11-5-17)26(30)16-19(3)24(25(29)20-8-14-23(28)15-9-20)27(26,31)22-12-6-18(2)7-13-22/h4-15,24,30-31H,3,16H2,1-2H3/t24?,26-,27-/m0/s1
InChIKeyMCLGIZDVNRJSRH-AXJMSPCVSA-N
MW477.40 g/mol
LogP5.60
Rot. Bonds4

About (4-bromophenyl)-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone

(4-bromophenyl)-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone (PubChem CID 122230859) has the molecular formula C27H25BrO3 and a molecular weight of 477.40 g/mol. Its IUPAC name is (4-bromophenyl)-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone
PubChem CID122230859
Molecular FormulaC27H25BrO3
Molecular Weight477.40 g/mol
Exact Mass476.10
IUPAC Name(4-bromophenyl)-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone
SMILESC=C1C[C@](O)(c2ccc(C)cc2)[C@](O)(c2ccc(C)cc2)C1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C27H25BrO3/c1-17-4-10-21(11-5-17)26(30)16-19(3)24(25(29)20-8-14-23(28)15-9-20)27(26,31)22-12-6-18(2)7-13-22/h4-15,24,30-31H,3,16H2,1-2H3/t24?,26-,27-/m0/s1
InChIKeyMCLGIZDVNRJSRH-AXJMSPCVSA-N
XLogP5.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.40
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Bromophenyl)-2-fluoro-3-hydroxy-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 132850441
[(1R,2S,4R,5S)-4,5-bis(3-bromophenyl)-2-hydroxy-2-phenylcyclopentyl]-phenylmethanone
CID 101109663
(4S,5S)-2-(4-bromophenyl)-4-hydroxy-5-methyl-3,4-diphenylcyclopent-2-en-1-one
CID 142808682
[(1R,2S,3R,4R,5R)-2,5-bis(4-bromobenzoyl)-3-(4-bromophenyl)-4-ethoxy-3-hydroxycyclopentyl]-(4-bromophenyl)methanone
CID 11457138
[(1S,2R,4S,5R)-4,5-bis(3-bromophenyl)-2-hydroxy-2-phenylcyclopentyl]-phenylmethanone
CID 15483306
[(1S,2R,3S,4S,5S)-2,5-bis(4-bromobenzoyl)-3-(4-bromophenyl)-4-ethoxy-3-hydroxycyclopentyl]-(4-bromophenyl)methanone
CID 101722550
[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]-(4-phenylphenyl)methanone
CID 122230860
[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]-phenylmethanone
CID 122230862
cyclohexyl-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone
CID 122230863
[(2R,3R)-2,3-dihydroxy-3-methyl-5-methylidene-2-phenylcyclopentyl]-phenylmethanone
CID 122230864
[(2R,3S)-2,3-bis(4-bromophenyl)-2,3-dihydroxy-5-methylidenecyclopentyl]-phenylmethanone
CID 122230868
dizinc;(1S,2R,3S)-3-benzoyl-4-methylidene-1,2-bis(4-methylphenyl)cyclopentane-1,2-diolate;diiodide
CID 122392135

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone?
The IUPAC name of (4-bromophenyl)-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone (CID 122230859) is (4-bromophenyl)-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone.
What is the SMILES notation for (4-bromophenyl)-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone?
The canonical SMILES for (4-bromophenyl)-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone is C=C1C[C@](O)(c2ccc(C)cc2)[C@](O)(c2ccc(C)cc2)C1C(=O)c1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone?
The InChIKey is MCLGIZDVNRJSRH-AXJMSPCVSA-N. The full InChI is InChI=1S/C27H25BrO3/c1-17-4-10-21(11-5-17)26(30)16-19(3)24(25(29)20-8-14-23(28)15-9-20)27(26,31)22-12-6-18(2)7-13-22/h4-15,24,30-31H,3,16H2,1-2H3/t24?,26-,27-/m0/s1.
What are the key properties of (4-bromophenyl)-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone?
(4-bromophenyl)-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone has a molecular weight of 477.40 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone is sourced from PubChem (CID 122230859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).