2-(2,4-dichloro-5-methylphenyl)-3-hydroxy-4-methyl-4-propan-2-ylcyclopent-2-en-1-one

C16H18Cl2O2 — CID 20665975

IUPAC2-(2,4-dichloro-5-methylphenyl)-3-hydroxy-4-methyl-4-propan-2-ylcyclopent-2-en-1-one
SMILESCc1cc(C2=C(O)C(C)(C(C)C)CC2=O)c(Cl)cc1Cl
InChIInChI=1S/C16H18Cl2O2/c1-8(2)16(4)7-13(19)14(15(16)20)10-5-9(3)11(17)6-12(10)18/h5-6,8,20H,7H2,1-4H3
InChIKeyFLYIHPPFDBFTCV-UHFFFAOYSA-N
MW313.22 g/mol
LogP5.21
Rot. Bonds2

About 2-(2,4-dichloro-5-methylphenyl)-3-hydroxy-4-methyl-4-propan-2-ylcyclopent-2-en-1-one

2-(2,4-dichloro-5-methylphenyl)-3-hydroxy-4-methyl-4-propan-2-ylcyclopent-2-en-1-one (PubChem CID 20665975) has the molecular formula C16H18Cl2O2 and a molecular weight of 313.22 g/mol. Its IUPAC name is 2-(2,4-dichloro-5-methylphenyl)-3-hydroxy-4-methyl-4-propan-2-ylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-(2,4-dichloro-5-methylphenyl)-3-hydroxy-4-methyl-4-propan-2-ylcyclopent-2-en-1-one
PubChem CID20665975
Molecular FormulaC16H18Cl2O2
Molecular Weight313.22 g/mol
Exact Mass312.07
IUPAC Name2-(2,4-dichloro-5-methylphenyl)-3-hydroxy-4-methyl-4-propan-2-ylcyclopent-2-en-1-one
SMILESCc1cc(C2=C(O)C(C)(C(C)C)CC2=O)c(Cl)cc1Cl
InChIInChI=1S/C16H18Cl2O2/c1-8(2)16(4)7-13(19)14(15(16)20)10-5-9(3)11(17)6-12(10)18/h5-6,8,20H,7H2,1-4H3
InChIKeyFLYIHPPFDBFTCV-UHFFFAOYSA-N
XLogP5.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.22
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-5-methylphenyl)-3-hydroxy-4-methyl-4-propan-2-ylcyclopent-2-en-1-one?
The IUPAC name of 2-(2,4-dichloro-5-methylphenyl)-3-hydroxy-4-methyl-4-propan-2-ylcyclopent-2-en-1-one (CID 20665975) is 2-(2,4-dichloro-5-methylphenyl)-3-hydroxy-4-methyl-4-propan-2-ylcyclopent-2-en-1-one.
What is the SMILES notation for 2-(2,4-dichloro-5-methylphenyl)-3-hydroxy-4-methyl-4-propan-2-ylcyclopent-2-en-1-one?
The canonical SMILES for 2-(2,4-dichloro-5-methylphenyl)-3-hydroxy-4-methyl-4-propan-2-ylcyclopent-2-en-1-one is Cc1cc(C2=C(O)C(C)(C(C)C)CC2=O)c(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichloro-5-methylphenyl)-3-hydroxy-4-methyl-4-propan-2-ylcyclopent-2-en-1-one?
The InChIKey is FLYIHPPFDBFTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2O2/c1-8(2)16(4)7-13(19)14(15(16)20)10-5-9(3)11(17)6-12(10)18/h5-6,8,20H,7H2,1-4H3.
What are the key properties of 2-(2,4-dichloro-5-methylphenyl)-3-hydroxy-4-methyl-4-propan-2-ylcyclopent-2-en-1-one?
2-(2,4-dichloro-5-methylphenyl)-3-hydroxy-4-methyl-4-propan-2-ylcyclopent-2-en-1-one has a molecular weight of 313.22 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloro-5-methylphenyl)-3-hydroxy-4-methyl-4-propan-2-ylcyclopent-2-en-1-one is sourced from PubChem (CID 20665975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).