4-[4-[2-(4-cyclohexylpiperidin-1-yl)ethoxy]phenyl]benzoyl chloride

C26H32ClNO2 — CID 139631710

IUPAC4-[4-[2-(4-cyclohexylpiperidin-1-yl)ethoxy]phenyl]benzoyl chloride
SMILESO=C(Cl)c1ccc(-c2ccc(OCCN3CCC(C4CCCCC4)CC3)cc2)cc1
InChIInChI=1S/C26H32ClNO2/c27-26(29)24-8-6-21(7-9-24)22-10-12-25(13-11-22)30-19-18-28-16-14-23(15-17-28)20-4-2-1-3-5-20/h6-13,20,23H,1-5,14-19H2
InChIKeyDUIIFCNJOPNPTF-UHFFFAOYSA-N
MW426.00 g/mol
LogP6.40
Rot. Bonds7

About 4-[4-[2-(4-cyclohexylpiperidin-1-yl)ethoxy]phenyl]benzoyl chloride

4-[4-[2-(4-cyclohexylpiperidin-1-yl)ethoxy]phenyl]benzoyl chloride (PubChem CID 139631710) has the molecular formula C26H32ClNO2 and a molecular weight of 426.00 g/mol. Its IUPAC name is 4-[4-[2-(4-cyclohexylpiperidin-1-yl)ethoxy]phenyl]benzoyl chloride.

Molecular Properties

Compound Name4-[4-[2-(4-cyclohexylpiperidin-1-yl)ethoxy]phenyl]benzoyl chloride
PubChem CID139631710
Molecular FormulaC26H32ClNO2
Molecular Weight426.00 g/mol
Exact Mass425.21
IUPAC Name4-[4-[2-(4-cyclohexylpiperidin-1-yl)ethoxy]phenyl]benzoyl chloride
SMILESO=C(Cl)c1ccc(-c2ccc(OCCN3CCC(C4CCCCC4)CC3)cc2)cc1
InChIInChI=1S/C26H32ClNO2/c27-26(29)24-8-6-21(7-9-24)22-10-12-25(13-11-22)30-19-18-28-16-14-23(15-17-28)20-4-2-1-3-5-20/h6-13,20,23H,1-5,14-19H2
InChIKeyDUIIFCNJOPNPTF-UHFFFAOYSA-N
XLogP6.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.00
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methane;4-(2-piperidin-1-ylethoxy)benzoic acid;4-(2-piperidin-1-ylethoxy)benzoyl chloride
CID 161045120
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
4-[3-(2-azabicyclo[3.1.0]hexan-2-yl)propoxy]benzoyl chloride
CID 89123797
4-[2-(azepan-1-yl)ethoxy]benzamide
CID 147487835
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22137456
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzoic acid
CID 18678227
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
4-[3-(4-aminopiperidin-1-yl)propoxy]benzoic acid
CID 129300145
4-(2-pyrrolidin-1-ylethoxy)benzohydrazide
CID 63570602
4-[2-(4-methylazepan-1-yl)ethoxy]benzohydrazide
CID 63625792

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-cyclohexylpiperidin-1-yl)ethoxy]phenyl]benzoyl chloride?
The IUPAC name of 4-[4-[2-(4-cyclohexylpiperidin-1-yl)ethoxy]phenyl]benzoyl chloride (CID 139631710) is 4-[4-[2-(4-cyclohexylpiperidin-1-yl)ethoxy]phenyl]benzoyl chloride.
What is the SMILES notation for 4-[4-[2-(4-cyclohexylpiperidin-1-yl)ethoxy]phenyl]benzoyl chloride?
The canonical SMILES for 4-[4-[2-(4-cyclohexylpiperidin-1-yl)ethoxy]phenyl]benzoyl chloride is O=C(Cl)c1ccc(-c2ccc(OCCN3CCC(C4CCCCC4)CC3)cc2)cc1.
What is the InChIKey of 4-[4-[2-(4-cyclohexylpiperidin-1-yl)ethoxy]phenyl]benzoyl chloride?
The InChIKey is DUIIFCNJOPNPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClNO2/c27-26(29)24-8-6-21(7-9-24)22-10-12-25(13-11-22)30-19-18-28-16-14-23(15-17-28)20-4-2-1-3-5-20/h6-13,20,23H,1-5,14-19H2.
What are the key properties of 4-[4-[2-(4-cyclohexylpiperidin-1-yl)ethoxy]phenyl]benzoyl chloride?
4-[4-[2-(4-cyclohexylpiperidin-1-yl)ethoxy]phenyl]benzoyl chloride has a molecular weight of 426.00 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-cyclohexylpiperidin-1-yl)ethoxy]phenyl]benzoyl chloride is sourced from PubChem (CID 139631710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).