[(1R)-2-oxocyclohexyl] 4-(4-chlorophenyl)-4-oxobutanoate

C16H17ClO4 — CID 7870143

IUPAC[(1R)-2-oxocyclohexyl] 4-(4-chlorophenyl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc(Cl)cc1)O[C@@H]1CCCCC1=O
InChIInChI=1S/C16H17ClO4/c17-12-7-5-11(6-8-12)13(18)9-10-16(20)21-15-4-2-1-3-14(15)19/h5-8,15H,1-4,9-10H2/t15-/m1/s1
InChIKeyPYFIQHDTLSPYCV-OAHLLOKOSA-N
MW308.76 g/mol
LogP3.36
Rot. Bonds5

About [(1R)-2-oxocyclohexyl] 4-(4-chlorophenyl)-4-oxobutanoate

[(1R)-2-oxocyclohexyl] 4-(4-chlorophenyl)-4-oxobutanoate (PubChem CID 7870143) has the molecular formula C16H17ClO4 and a molecular weight of 308.76 g/mol. Its IUPAC name is [(1R)-2-oxocyclohexyl] 4-(4-chlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[(1R)-2-oxocyclohexyl] 4-(4-chlorophenyl)-4-oxobutanoate
PubChem CID7870143
Molecular FormulaC16H17ClO4
Molecular Weight308.76 g/mol
Exact Mass308.08
IUPAC Name[(1R)-2-oxocyclohexyl] 4-(4-chlorophenyl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc(Cl)cc1)O[C@@H]1CCCCC1=O
InChIInChI=1S/C16H17ClO4/c17-12-7-5-11(6-8-12)13(18)9-10-16(20)21-15-4-2-1-3-14(15)19/h5-8,15H,1-4,9-10H2/t15-/m1/s1
InChIKeyPYFIQHDTLSPYCV-OAHLLOKOSA-N
XLogP3.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-2-oxocyclohexyl] 4-oxo-4-(4-phenylphenyl)butanoate
CID 8971091
2-[2-(4-chlorophenyl)-2-oxoethyl]cyclopentan-1-one
CID 14381767
[(1R)-2-oxocyclohexyl] 2-(4-benzoylphenoxy)acetate
CID 7839651
[(1R)-2-oxocyclohexyl] 2-[(4-bromobenzoyl)amino]acetate
CID 9364246
(2-oxocyclohexyl) 3-amino-4-chlorobenzoate
CID 42915148
1-(4-chlorophenyl)-2-cyclopentylsulfinylethanone
CID 64639174
(2-oxocycloheptyl) benzoate
CID 12723134
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione
CID 119436666
2-piperidin-1-ium-4-ylpropan-2-yl 4-(4-chlorophenyl)-4-oxobutanoate
CID 167315647
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chlorophenyl)-4-oxobutanoate
CID 78760203
(2-oxooxolan-3-yl) 4-oxo-4-(4-phenylphenyl)butanoate
CID 84885944
[(1S)-2-oxocyclohexyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 9331816

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxocyclohexyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The IUPAC name of [(1R)-2-oxocyclohexyl] 4-(4-chlorophenyl)-4-oxobutanoate (CID 7870143) is [(1R)-2-oxocyclohexyl] 4-(4-chlorophenyl)-4-oxobutanoate.
What is the SMILES notation for [(1R)-2-oxocyclohexyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The canonical SMILES for [(1R)-2-oxocyclohexyl] 4-(4-chlorophenyl)-4-oxobutanoate is O=C(CCC(=O)c1ccc(Cl)cc1)O[C@@H]1CCCCC1=O.
What is the InChIKey of [(1R)-2-oxocyclohexyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The InChIKey is PYFIQHDTLSPYCV-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H17ClO4/c17-12-7-5-11(6-8-12)13(18)9-10-16(20)21-15-4-2-1-3-14(15)19/h5-8,15H,1-4,9-10H2/t15-/m1/s1.
What are the key properties of [(1R)-2-oxocyclohexyl] 4-(4-chlorophenyl)-4-oxobutanoate?
[(1R)-2-oxocyclohexyl] 4-(4-chlorophenyl)-4-oxobutanoate has a molecular weight of 308.76 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxocyclohexyl] 4-(4-chlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 7870143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).