4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one

C15H19ClO2 — CID 23150298

IUPAC4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one
SMILESO=C1CCC(c2ccc(OCCCCl)cc2)CC1
InChIInChI=1S/C15H19ClO2/c16-10-1-11-18-15-8-4-13(5-9-15)12-2-6-14(17)7-3-12/h4-5,8-9,12H,1-3,6-7,10-11H2
InChIKeyMJPJISNNSFBXKV-UHFFFAOYSA-N
MW266.77 g/mol
LogP3.92
Rot. Bonds5

About 4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one

4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one (PubChem CID 23150298) has the molecular formula C15H19ClO2 and a molecular weight of 266.77 g/mol. Its IUPAC name is 4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one
PubChem CID23150298
Molecular FormulaC15H19ClO2
Molecular Weight266.77 g/mol
Exact Mass266.11
IUPAC Name4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one
SMILESO=C1CCC(c2ccc(OCCCCl)cc2)CC1
InChIInChI=1S/C15H19ClO2/c16-10-1-11-18-15-8-4-13(5-9-15)12-2-6-14(17)7-3-12/h4-5,8-9,12H,1-3,6-7,10-11H2
InChIKeyMJPJISNNSFBXKV-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-heptoxyphenyl)cyclohexan-1-one
CID 71477093
dipotassium;1-bromo-3-chloropropane;4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one;hydride;4-(4-hydroxyphenyl)cyclohexan-1-one;methane;oxido formate
CID 159569735
1,4-bis(3-chloropropoxy)benzene
CID 20523958
tert-butyl 2-[4-(4-oxocyclohexyl)phenoxy]acetate
CID 19602907
1-cyclohexyl-4-heptoxybenzene
CID 56628106
1-(chloromethoxy)-4-cyclohexylbenzene
CID 166607753
4-(4-piperidin-4-ylphenoxy)butan-1-ol
CID 143066342
4-(4-octoxyphenyl)piperidine
CID 90176821
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
4-(4-butoxyphenyl)cyclohexane-1-carboxylic acid
CID 56638920
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one?
The IUPAC name of 4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one (CID 23150298) is 4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one.
What is the SMILES notation for 4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one?
The canonical SMILES for 4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one is O=C1CCC(c2ccc(OCCCCl)cc2)CC1.
What is the InChIKey of 4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one?
The InChIKey is MJPJISNNSFBXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO2/c16-10-1-11-18-15-8-4-13(5-9-15)12-2-6-14(17)7-3-12/h4-5,8-9,12H,1-3,6-7,10-11H2.
What are the key properties of 4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one?
4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one has a molecular weight of 266.77 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one is sourced from PubChem (CID 23150298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).