[(5S)-5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate

C19H14Cl2O3 — CID 6975456

IUPAC[(5S)-5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate
SMILESO=C1C=C(OC(=O)c2ccc(Cl)cc2)C[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H14Cl2O3/c20-15-5-1-12(2-6-15)14-9-17(22)11-18(10-14)24-19(23)13-3-7-16(21)8-4-13/h1-8,11,14H,9-10H2/t14-/m1/s1
InChIKeyZXVJCZQDLOHEHI-CQSZACIVSA-N
MW361.22 g/mol
LogP5.18
Rot. Bonds3

About [(5S)-5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate

[(5S)-5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate (PubChem CID 6975456) has the molecular formula C19H14Cl2O3 and a molecular weight of 361.22 g/mol. Its IUPAC name is [(5S)-5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(5S)-5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate
PubChem CID6975456
Molecular FormulaC19H14Cl2O3
Molecular Weight361.22 g/mol
Exact Mass360.03
IUPAC Name[(5S)-5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate
SMILESO=C1C=C(OC(=O)c2ccc(Cl)cc2)C[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H14Cl2O3/c20-15-5-1-12(2-6-15)14-9-17(22)11-18(10-14)24-19(23)13-3-7-16(21)8-4-13/h1-8,11,14H,9-10H2/t14-/m1/s1
InChIKeyZXVJCZQDLOHEHI-CQSZACIVSA-N
XLogP5.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.22
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[5-(4-methylphenyl)-3-oxocyclohexen-1-yl] acetate
CID 2739730
(3-oxo-5-phenylcyclohexen-1-yl) 6-phenoxypyridine-3-carboxylate
CID 175518737
[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 4-fluorobenzoate
CID 44514579
chloro 4-chlorobenzoate
CID 67325757
(5R)-5-(4-chlorophenyl)cyclohex-2-en-1-one
CID 122391465
(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate
CID 7179
methyl (6R)-6-(4-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 713643
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503
3-(4-chlorophenyl)azetidine-1-carboxamide
CID 20744165
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
(5R)-3-chloro-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one
CID 6929561
(4R)-4-(4-chlorophenyl)pyrrolidin-2-one;formic acid
CID 142352390

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate?
The IUPAC name of [(5S)-5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate (CID 6975456) is [(5S)-5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate.
What is the SMILES notation for [(5S)-5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate?
The canonical SMILES for [(5S)-5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate is O=C1C=C(OC(=O)c2ccc(Cl)cc2)C[C@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of [(5S)-5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate?
The InChIKey is ZXVJCZQDLOHEHI-CQSZACIVSA-N. The full InChI is InChI=1S/C19H14Cl2O3/c20-15-5-1-12(2-6-15)14-9-17(22)11-18(10-14)24-19(23)13-3-7-16(21)8-4-13/h1-8,11,14H,9-10H2/t14-/m1/s1.
What are the key properties of [(5S)-5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate?
[(5S)-5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate has a molecular weight of 361.22 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate is sourced from PubChem (CID 6975456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).