1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-[(3-chloro-4-fluorophenyl)methyl]cyclopentan-1-one

C28H30Cl2F2O4 — CID 158222615

IUPAC1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-[(3-chloro-4-fluorophenyl)methyl]cyclopentan-1-one
SMILESCC(=O)[C@@H]1CC(=O)[C@@H](Cc2ccc(F)c(Cl)c2)C1.CC(=O)[C@@H]1CC(O)[C@@H](Cc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C14H16ClFO2.C14H14ClFO2/c2*1-8(17)10-6-11(14(18)7-10)4-9-2-3-13(16)12(15)5-9/h2-3,5,10-11,14,18H,4,6-7H2,1H3;2-3,5,10-11H,4,6-7H2,1H3/t10-,11-,14?;10-,11-/m00/s1
InChIKeyGDKQYUZJVXJUBI-JVYZTHEVSA-N
MW539.45 g/mol
LogP6.20
Rot. Bonds6

About 1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-[(3-chloro-4-fluorophenyl)methyl]cyclopentan-1-one

1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-[(3-chloro-4-fluorophenyl)methyl]cyclopentan-1-one (PubChem CID 158222615) has the molecular formula C28H30Cl2F2O4 and a molecular weight of 539.45 g/mol. Its IUPAC name is 1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-[(3-chloro-4-fluorophenyl)methyl]cyclopentan-1-one.

Molecular Properties

Compound Name1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-[(3-chloro-4-fluorophenyl)methyl]cyclopentan-1-one
PubChem CID158222615
Molecular FormulaC28H30Cl2F2O4
Molecular Weight539.45 g/mol
Exact Mass538.15
IUPAC Name1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-[(3-chloro-4-fluorophenyl)methyl]cyclopentan-1-one
SMILESCC(=O)[C@@H]1CC(=O)[C@@H](Cc2ccc(F)c(Cl)c2)C1.CC(=O)[C@@H]1CC(O)[C@@H](Cc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C14H16ClFO2.C14H14ClFO2/c2*1-8(17)10-6-11(14(18)7-10)4-9-2-3-13(16)12(15)5-9/h2-3,5,10-11,14,18H,4,6-7H2,1H3;2-3,5,10-11H,4,6-7H2,1H3/t10-,11-,14?;10-,11-/m00/s1
InChIKeyGDKQYUZJVXJUBI-JVYZTHEVSA-N
XLogP6.20
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.45
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-[(3-chloro-4-fluorophenyl)methyl]cyclopentan-1-one with MolForge

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Related Compounds

1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone
CID 158222617
(4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxycyclopentyl)-5,5-dimethylhexan-1-one
CID 170578804
1-[(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid
CID 159259012
1-[(1S,3R)-3-benzyl-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-benzylcyclopentan-1-one
CID 159449931
1-[(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]ethanone;1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone
CID 161813204

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-[(3-chloro-4-fluorophenyl)methyl]cyclopentan-1-one?
The IUPAC name of 1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-[(3-chloro-4-fluorophenyl)methyl]cyclopentan-1-one (CID 158222615) is 1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-[(3-chloro-4-fluorophenyl)methyl]cyclopentan-1-one.
What is the SMILES notation for 1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-[(3-chloro-4-fluorophenyl)methyl]cyclopentan-1-one?
The canonical SMILES for 1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-[(3-chloro-4-fluorophenyl)methyl]cyclopentan-1-one is CC(=O)[C@@H]1CC(=O)[C@@H](Cc2ccc(F)c(Cl)c2)C1.CC(=O)[C@@H]1CC(O)[C@@H](Cc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-[(3-chloro-4-fluorophenyl)methyl]cyclopentan-1-one?
The InChIKey is GDKQYUZJVXJUBI-JVYZTHEVSA-N. The full InChI is InChI=1S/C14H16ClFO2.C14H14ClFO2/c2*1-8(17)10-6-11(14(18)7-10)4-9-2-3-13(16)12(15)5-9/h2-3,5,10-11,14,18H,4,6-7H2,1H3;2-3,5,10-11H,4,6-7H2,1H3/t10-,11-,14?;10-,11-/m00/s1.
What are the key properties of 1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-[(3-chloro-4-fluorophenyl)methyl]cyclopentan-1-one?
1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-[(3-chloro-4-fluorophenyl)methyl]cyclopentan-1-one has a molecular weight of 539.45 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-[(3-chloro-4-fluorophenyl)methyl]cyclopentan-1-one is sourced from PubChem (CID 158222615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).