1-[4-(3-chloropropoxy)-3,5-difluorophenyl]-4-ethoxy-4-hydroxybutan-1-one

C15H19ClF2O4 — CID 163618896

IUPAC1-[4-(3-chloropropoxy)-3,5-difluorophenyl]-4-ethoxy-4-hydroxybutan-1-one
SMILESCCOC(O)CCC(=O)c1cc(F)c(OCCCCl)c(F)c1
InChIInChI=1S/C15H19ClF2O4/c1-2-21-14(20)5-4-13(19)10-8-11(17)15(12(18)9-10)22-7-3-6-16/h8-9,14,20H,2-7H2,1H3
InChIKeyHMJRAIKXQJMCDT-UHFFFAOYSA-N
MW336.76 g/mol
LogP3.29
Rot. Bonds10

About 1-[4-(3-chloropropoxy)-3,5-difluorophenyl]-4-ethoxy-4-hydroxybutan-1-one

1-[4-(3-chloropropoxy)-3,5-difluorophenyl]-4-ethoxy-4-hydroxybutan-1-one (PubChem CID 163618896) has the molecular formula C15H19ClF2O4 and a molecular weight of 336.76 g/mol. Its IUPAC name is 1-[4-(3-chloropropoxy)-3,5-difluorophenyl]-4-ethoxy-4-hydroxybutan-1-one.

Molecular Properties

Compound Name1-[4-(3-chloropropoxy)-3,5-difluorophenyl]-4-ethoxy-4-hydroxybutan-1-one
PubChem CID163618896
Molecular FormulaC15H19ClF2O4
Molecular Weight336.76 g/mol
Exact Mass336.09
IUPAC Name1-[4-(3-chloropropoxy)-3,5-difluorophenyl]-4-ethoxy-4-hydroxybutan-1-one
SMILESCCOC(O)CCC(=O)c1cc(F)c(OCCCCl)c(F)c1
InChIInChI=1S/C15H19ClF2O4/c1-2-21-14(20)5-4-13(19)10-8-11(17)15(12(18)9-10)22-7-3-6-16/h8-9,14,20H,2-7H2,1H3
InChIKeyHMJRAIKXQJMCDT-UHFFFAOYSA-N
XLogP3.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.76
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 1-[4-(3-chloropropoxy)-3,5-difluorophenyl]-4-ethoxy-4-hydroxybutan-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-(3-chloropropoxy)-3,5-difluorobenzoyl chloride
CID 87475969
1-(3,5-difluoro-4-pentoxyphenyl)ethanone
CID 91657642
methyl 4-butoxy-3,5-difluorobenzoate
CID 118685930
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
1-[4-(2,2-difluoroethoxy)-3,5-difluorophenyl]propan-1-one
CID 174811184
3,5-difluoro-4-(3-fluoropropoxy)benzoic acid
CID 81105938
5-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one
CID 83158869
1-(3,5-difluoro-4-methoxyphenyl)propan-1-one
CID 2737020
4-(3-ethoxy-2-hydroxypropoxy)-3,5-difluorobenzoic acid
CID 79892068
ethyl 3-(4-butoxy-3,5-difluorophenyl)-2-methylpropanoate
CID 70643369
1-(3-fluoro-5-methoxy-4-propan-2-yloxyphenyl)-3-hydroxypropan-1-one
CID 144811836
3,5-difluoro-4-(5-hydroxypentoxy)benzoic acid
CID 114216632

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloropropoxy)-3,5-difluorophenyl]-4-ethoxy-4-hydroxybutan-1-one?
The IUPAC name of 1-[4-(3-chloropropoxy)-3,5-difluorophenyl]-4-ethoxy-4-hydroxybutan-1-one (CID 163618896) is 1-[4-(3-chloropropoxy)-3,5-difluorophenyl]-4-ethoxy-4-hydroxybutan-1-one.
What is the SMILES notation for 1-[4-(3-chloropropoxy)-3,5-difluorophenyl]-4-ethoxy-4-hydroxybutan-1-one?
The canonical SMILES for 1-[4-(3-chloropropoxy)-3,5-difluorophenyl]-4-ethoxy-4-hydroxybutan-1-one is CCOC(O)CCC(=O)c1cc(F)c(OCCCCl)c(F)c1.
What is the InChIKey of 1-[4-(3-chloropropoxy)-3,5-difluorophenyl]-4-ethoxy-4-hydroxybutan-1-one?
The InChIKey is HMJRAIKXQJMCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClF2O4/c1-2-21-14(20)5-4-13(19)10-8-11(17)15(12(18)9-10)22-7-3-6-16/h8-9,14,20H,2-7H2,1H3.
What are the key properties of 1-[4-(3-chloropropoxy)-3,5-difluorophenyl]-4-ethoxy-4-hydroxybutan-1-one?
1-[4-(3-chloropropoxy)-3,5-difluorophenyl]-4-ethoxy-4-hydroxybutan-1-one has a molecular weight of 336.76 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloropropoxy)-3,5-difluorophenyl]-4-ethoxy-4-hydroxybutan-1-one is sourced from PubChem (CID 163618896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).