4-(4-chlorophenyl)cyclohexane-1-carbonyl chloride;toluene

C20H22Cl2O — CID 174817473

IUPAC4-(4-chlorophenyl)cyclohexane-1-carbonyl chloride;toluene
SMILESCc1ccccc1.O=C(Cl)C1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H14Cl2O.C7H8/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16;1-7-5-3-2-4-6-7/h5-9,11H,1-4H2;2-6H,1H3
InChIKeyQELVLGAHCHYLRC-UHFFFAOYSA-N
MW349.30 g/mol
LogP6.37
Rot. Bonds2

About 4-(4-chlorophenyl)cyclohexane-1-carbonyl chloride;toluene

4-(4-chlorophenyl)cyclohexane-1-carbonyl chloride;toluene (PubChem CID 174817473) has the molecular formula C20H22Cl2O and a molecular weight of 349.30 g/mol. Its IUPAC name is 4-(4-chlorophenyl)cyclohexane-1-carbonyl chloride;toluene.

Molecular Properties

Compound Name4-(4-chlorophenyl)cyclohexane-1-carbonyl chloride;toluene
PubChem CID174817473
Molecular FormulaC20H22Cl2O
Molecular Weight349.30 g/mol
Exact Mass348.10
IUPAC Name4-(4-chlorophenyl)cyclohexane-1-carbonyl chloride;toluene
SMILESCc1ccccc1.O=C(Cl)C1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H14Cl2O.C7H8/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16;1-7-5-3-2-4-6-7/h5-9,11H,1-4H2;2-6H,1H3
InChIKeyQELVLGAHCHYLRC-UHFFFAOYSA-N
XLogP6.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.30
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)cyclohexane-1-carboxylic acid
CID 2735792
1-chloro-4-[4-(1-prop-1-en-2-yloxyethenyl)cyclohexyl]benzene
CID 139572157
2-[4-(4-methylphenyl)cyclohexyl]but-2-enoic acid
CID 67643112
1-[4-(4-chlorophenyl)cyclohexyl]pentan-1-one
CID 3104712
1-cyclopropyl-4-methylbenzene;methanol
CID 143290478
4-(4-phenylphenyl)cyclohexane-1-carboxylate
CID 4620485
1-cyclohexyl-4-methylbenzene;toluene
CID 143243711
1-(4-phenylcyclohexyl)propan-1-one
CID 13042788
1-[4-(4-chlorophenyl)-2-hydroxycyclohexyl]ethanone
CID 91060117
4-chloro-N-methyl-N-(4-phenylcyclohexyl)benzamide
CID 19381387
(2R)-N-(4-chlorophenyl)-2-[4-(4-methylphenyl)cyclohexyl]propanamide
CID 158787869
ethyl 4-phenylcyclohexane-1-carboxylate
CID 15047124

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)cyclohexane-1-carbonyl chloride;toluene?
The IUPAC name of 4-(4-chlorophenyl)cyclohexane-1-carbonyl chloride;toluene (CID 174817473) is 4-(4-chlorophenyl)cyclohexane-1-carbonyl chloride;toluene.
What is the SMILES notation for 4-(4-chlorophenyl)cyclohexane-1-carbonyl chloride;toluene?
The canonical SMILES for 4-(4-chlorophenyl)cyclohexane-1-carbonyl chloride;toluene is Cc1ccccc1.O=C(Cl)C1CCC(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)cyclohexane-1-carbonyl chloride;toluene?
The InChIKey is QELVLGAHCHYLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O.C7H8/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16;1-7-5-3-2-4-6-7/h5-9,11H,1-4H2;2-6H,1H3.
What are the key properties of 4-(4-chlorophenyl)cyclohexane-1-carbonyl chloride;toluene?
4-(4-chlorophenyl)cyclohexane-1-carbonyl chloride;toluene has a molecular weight of 349.30 g/mol, XLogP of 6.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)cyclohexane-1-carbonyl chloride;toluene is sourced from PubChem (CID 174817473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).