2-butoxy-2-(4-chlorobutoxy)-1-phenylethanone

C16H23ClO3 — CID 54147806

IUPAC2-butoxy-2-(4-chlorobutoxy)-1-phenylethanone
SMILESCCCCOC(OCCCCCl)C(=O)c1ccccc1
InChIInChI=1S/C16H23ClO3/c1-2-3-12-19-16(20-13-8-7-11-17)15(18)14-9-5-4-6-10-14/h4-6,9-10,16H,2-3,7-8,11-13H2,1H3
InChIKeyOFPPQZSHJFRTTL-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.05
Rot. Bonds11

About 2-butoxy-2-(4-chlorobutoxy)-1-phenylethanone

2-butoxy-2-(4-chlorobutoxy)-1-phenylethanone (PubChem CID 54147806) has the molecular formula C16H23ClO3 and a molecular weight of 298.81 g/mol. Its IUPAC name is 2-butoxy-2-(4-chlorobutoxy)-1-phenylethanone.

Molecular Properties

Compound Name2-butoxy-2-(4-chlorobutoxy)-1-phenylethanone
PubChem CID54147806
Molecular FormulaC16H23ClO3
Molecular Weight298.81 g/mol
Exact Mass298.13
IUPAC Name2-butoxy-2-(4-chlorobutoxy)-1-phenylethanone
SMILESCCCCOC(OCCCCCl)C(=O)c1ccccc1
InChIInChI=1S/C16H23ClO3/c1-2-3-12-19-16(20-13-8-7-11-17)15(18)14-9-5-4-6-10-14/h4-6,9-10,16H,2-3,7-8,11-13H2,1H3
InChIKeyOFPPQZSHJFRTTL-UHFFFAOYSA-N
XLogP4.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzene;2,2-diethoxy-1-phenylethanone;hydrate
CID 174859350
butyl 2-chloro-3-oxo-3-phenylpropanoate
CID 141499947
5-chloro-2-methoxy-1-phenylpentan-1-one
CID 140969043
2-(2-chloroethyl)-1-phenylhexan-1-one
CID 154318606
2,2-dichloro-1-(4-pentoxyphenyl)ethanone
CID 82627435
1-(4-butoxyphenyl)-2-phenylpropan-1-one
CID 101074435
1-(4-ethylphenyl)-2,2-dipropoxyethanone
CID 14761625
1-phenyl-2-propoxypropan-1-one
CID 43801137
12-chlorododecyl benzoate
CID 89400525
2-butylsulfanyl-1,2-diphenylethanone
CID 4125598
4-benzoyl-3-butoxybenzoic acid
CID 21440121
(111C)butyl benzoate
CID 11994383

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-2-(4-chlorobutoxy)-1-phenylethanone?
The IUPAC name of 2-butoxy-2-(4-chlorobutoxy)-1-phenylethanone (CID 54147806) is 2-butoxy-2-(4-chlorobutoxy)-1-phenylethanone.
What is the SMILES notation for 2-butoxy-2-(4-chlorobutoxy)-1-phenylethanone?
The canonical SMILES for 2-butoxy-2-(4-chlorobutoxy)-1-phenylethanone is CCCCOC(OCCCCCl)C(=O)c1ccccc1.
What is the InChIKey of 2-butoxy-2-(4-chlorobutoxy)-1-phenylethanone?
The InChIKey is OFPPQZSHJFRTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO3/c1-2-3-12-19-16(20-13-8-7-11-17)15(18)14-9-5-4-6-10-14/h4-6,9-10,16H,2-3,7-8,11-13H2,1H3.
What are the key properties of 2-butoxy-2-(4-chlorobutoxy)-1-phenylethanone?
2-butoxy-2-(4-chlorobutoxy)-1-phenylethanone has a molecular weight of 298.81 g/mol, XLogP of 4.05, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-2-(4-chlorobutoxy)-1-phenylethanone is sourced from PubChem (CID 54147806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).