2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]propanoic acid;1-(3,4-dichlorophenyl)-2-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)ethanone

C32H34Cl4O4 — CID 163543434

IUPAC2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]propanoic acid;1-(3,4-dichlorophenyl)-2-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)ethanone
SMILESCC(C(=O)O)C12CC(CC(=O)c3ccc(Cl)c(Cl)c3)(C1)C2.CC(C)C12CC(CC(=O)c3ccc(Cl)c(Cl)c3)(C1)C2
InChIInChI=1S/C16H16Cl2O3.C16H18Cl2O/c1-9(14(20)21)16-6-15(7-16,8-16)5-13(19)10-2-3-11(17)12(18)4-10;1-10(2)16-7-15(8-16,9-16)6-14(19)11-3-4-12(17)13(18)5-11/h2-4,9H,5-8H2,1H3,(H,20,21);3-5,10H,6-9H2,1-2H3
InChIKeyFCZYNRNQGHCQPK-UHFFFAOYSA-N
MW624.43 g/mol
LogP9.85
Rot. Bonds9

About 2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]propanoic acid;1-(3,4-dichlorophenyl)-2-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)ethanone

2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]propanoic acid;1-(3,4-dichlorophenyl)-2-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)ethanone (PubChem CID 163543434) has the molecular formula C32H34Cl4O4 and a molecular weight of 624.43 g/mol. Its IUPAC name is 2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]propanoic acid;1-(3,4-dichlorophenyl)-2-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)ethanone.

Molecular Properties

Compound Name2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]propanoic acid;1-(3,4-dichlorophenyl)-2-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)ethanone
PubChem CID163543434
Molecular FormulaC32H34Cl4O4
Molecular Weight624.43 g/mol
Exact Mass622.12
IUPAC Name2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]propanoic acid;1-(3,4-dichlorophenyl)-2-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)ethanone
SMILESCC(C(=O)O)C12CC(CC(=O)c3ccc(Cl)c(Cl)c3)(C1)C2.CC(C)C12CC(CC(=O)c3ccc(Cl)c(Cl)c3)(C1)C2
InChIInChI=1S/C16H16Cl2O3.C16H18Cl2O/c1-9(14(20)21)16-6-15(7-16,8-16)5-13(19)10-2-3-11(17)12(18)4-10;1-10(2)16-7-15(8-16,9-16)6-14(19)11-3-4-12(17)13(18)5-11/h2-4,9H,5-8H2,1H3,(H,20,21);3-5,10H,6-9H2,1-2H3
InChIKeyFCZYNRNQGHCQPK-UHFFFAOYSA-N
XLogP9.85
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.43
LogP ≤ 59.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]propanoic acid;1-(3,4-dichlorophenyl)-2-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)ethanone with MolForge

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Related Compounds

2-(3-acetyl-1-bicyclo[1.1.1]pentanyl)-1-(3,4-dichlorophenyl)ethanone
CID 163926312
3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-N-methoxybicyclo[1.1.1]pentane-1-carboxamide
CID 163425201
(3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid
CID 26595905
1-(3,4-dichlorophenyl)-3-piperazin-1-ylbutan-1-one
CID 82065298
1-(3,4-dichlorophenyl)-4-methylhexan-1-one
CID 166727807
1-(3,4-dichlorophenyl)-2-sulfanylethanone
CID 58957134
2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)-2-methylpropanamide;2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-methylpropanoic acid;4-fluoroaniline
CID 163519835
1-(3,4-dichlorophenyl)pentane-1,4-dione
CID 43608283
1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one
CID 24724011
3,4-dichloro-N-[3-[1-[(2-chloropyrimidin-5-yl)amino]-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198256
(2R)-4-(3,4-dichlorophenyl)-2-methanethioyl-4-oxobutanoic acid
CID 20708488
1-(3,4-dichlorophenyl)-2-methylbutan-1-one
CID 43344477

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]propanoic acid;1-(3,4-dichlorophenyl)-2-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)ethanone?
The IUPAC name of 2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]propanoic acid;1-(3,4-dichlorophenyl)-2-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)ethanone (CID 163543434) is 2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]propanoic acid;1-(3,4-dichlorophenyl)-2-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)ethanone.
What is the SMILES notation for 2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]propanoic acid;1-(3,4-dichlorophenyl)-2-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)ethanone?
The canonical SMILES for 2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]propanoic acid;1-(3,4-dichlorophenyl)-2-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)ethanone is CC(C(=O)O)C12CC(CC(=O)c3ccc(Cl)c(Cl)c3)(C1)C2.CC(C)C12CC(CC(=O)c3ccc(Cl)c(Cl)c3)(C1)C2.
What is the InChIKey of 2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]propanoic acid;1-(3,4-dichlorophenyl)-2-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)ethanone?
The InChIKey is FCZYNRNQGHCQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2O3.C16H18Cl2O/c1-9(14(20)21)16-6-15(7-16,8-16)5-13(19)10-2-3-11(17)12(18)4-10;1-10(2)16-7-15(8-16,9-16)6-14(19)11-3-4-12(17)13(18)5-11/h2-4,9H,5-8H2,1H3,(H,20,21);3-5,10H,6-9H2,1-2H3.
What are the key properties of 2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]propanoic acid;1-(3,4-dichlorophenyl)-2-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)ethanone?
2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]propanoic acid;1-(3,4-dichlorophenyl)-2-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)ethanone has a molecular weight of 624.43 g/mol, XLogP of 9.85, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]propanoic acid;1-(3,4-dichlorophenyl)-2-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)ethanone is sourced from PubChem (CID 163543434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).