4-[4-(5-chloropentoxy)phenyl]butan-2-one

C15H21ClO2 — CID 43168524

IUPAC4-[4-(5-chloropentoxy)phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OCCCCCCl)cc1
InChIInChI=1S/C15H21ClO2/c1-13(17)5-6-14-7-9-15(10-8-14)18-12-4-2-3-11-16/h7-10H,2-6,11-12H2,1H3
InChIKeyBXZKHAMZIWYCSP-UHFFFAOYSA-N
MW268.78 g/mol
LogP4.00
Rot. Bonds9

About 4-[4-(5-chloropentoxy)phenyl]butan-2-one

4-[4-(5-chloropentoxy)phenyl]butan-2-one (PubChem CID 43168524) has the molecular formula C15H21ClO2 and a molecular weight of 268.78 g/mol. Its IUPAC name is 4-[4-(5-chloropentoxy)phenyl]butan-2-one.

Molecular Properties

Compound Name4-[4-(5-chloropentoxy)phenyl]butan-2-one
PubChem CID43168524
Molecular FormulaC15H21ClO2
Molecular Weight268.78 g/mol
Exact Mass268.12
IUPAC Name4-[4-(5-chloropentoxy)phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OCCCCCCl)cc1
InChIInChI=1S/C15H21ClO2/c1-13(17)5-6-14-7-9-15(10-8-14)18-12-4-2-3-11-16/h7-10H,2-6,11-12H2,1H3
InChIKeyBXZKHAMZIWYCSP-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.78
LogP ≤ 54.00
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'}

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Related Compounds

4-(4-pentoxyphenyl)butan-2-one
CID 19885189
4-[4-[(7E)-7-hydroxyiminoheptoxy]phenyl]butan-2-one
CID 24899892
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
4-[4-(3-methylsulfanylpropoxy)phenyl]butan-2-one
CID 115650921
6-(4-butylphenoxy)hexan-2-one
CID 115492852
4-[4-(3-oxobutyl)phenoxy]butanehydrazide
CID 63577003
16-[4-(2-(18F)fluoroethoxy)phenyl]hexadecan-2-one
CID 87414721
4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butan-2-one;hydrochloride
CID 2993897
4-(4-pent-3-ynoxyphenyl)butan-2-one
CID 104743737
methyl 3-[4-(2-chloroethoxy)phenyl]propanoate
CID 67053705
1-butyl-4-(4-chlorobutoxy)benzene
CID 115492522
tert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate
CID 116659062

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloropentoxy)phenyl]butan-2-one?
The IUPAC name of 4-[4-(5-chloropentoxy)phenyl]butan-2-one (CID 43168524) is 4-[4-(5-chloropentoxy)phenyl]butan-2-one.
What is the SMILES notation for 4-[4-(5-chloropentoxy)phenyl]butan-2-one?
The canonical SMILES for 4-[4-(5-chloropentoxy)phenyl]butan-2-one is CC(=O)CCc1ccc(OCCCCCCl)cc1.
What is the InChIKey of 4-[4-(5-chloropentoxy)phenyl]butan-2-one?
The InChIKey is BXZKHAMZIWYCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO2/c1-13(17)5-6-14-7-9-15(10-8-14)18-12-4-2-3-11-16/h7-10H,2-6,11-12H2,1H3.
What are the key properties of 4-[4-(5-chloropentoxy)phenyl]butan-2-one?
4-[4-(5-chloropentoxy)phenyl]butan-2-one has a molecular weight of 268.78 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloropentoxy)phenyl]butan-2-one is sourced from PubChem (CID 43168524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).