1-chloro-1-(4-methoxy-3-propoxyphenyl)butan-2-one

C14H19ClO3 — CID 82161257

IUPAC1-chloro-1-(4-methoxy-3-propoxyphenyl)butan-2-one
SMILESCCCOc1cc(C(Cl)C(=O)CC)ccc1OC
InChIInChI=1S/C14H19ClO3/c1-4-8-18-13-9-10(6-7-12(13)17-3)14(15)11(16)5-2/h6-7,9,14H,4-5,8H2,1-3H3
InChIKeyULLGGHIISZLRRI-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.74
Rot. Bonds7

About 1-chloro-1-(4-methoxy-3-propoxyphenyl)butan-2-one

1-chloro-1-(4-methoxy-3-propoxyphenyl)butan-2-one (PubChem CID 82161257) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 1-chloro-1-(4-methoxy-3-propoxyphenyl)butan-2-one.

Molecular Properties

Compound Name1-chloro-1-(4-methoxy-3-propoxyphenyl)butan-2-one
PubChem CID82161257
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name1-chloro-1-(4-methoxy-3-propoxyphenyl)butan-2-one
SMILESCCCOc1cc(C(Cl)C(=O)CC)ccc1OC
InChIInChI=1S/C14H19ClO3/c1-4-8-18-13-9-10(6-7-12(13)17-3)14(15)11(16)5-2/h6-7,9,14H,4-5,8H2,1-3H3
InChIKeyULLGGHIISZLRRI-UHFFFAOYSA-N
XLogP3.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-1-[4-methoxy-3-(2-methylpropoxy)phenyl]butan-2-one
CID 82160992
N-[acetamido-(4-methoxy-3-propoxyphenyl)methyl]acetamide
CID 18889979
2-(4-aminophenyl)-3-(4-methoxy-3-propoxyphenyl)propanoic acid
CID 83953929
2-(3,4-dipropoxyphenyl)-4-methylpentan-3-one
CID 79304001
2-(4-fluorophenyl)-3-(4-methoxy-3-propoxyphenyl)propanoic acid
CID 82160495
3-(4-methoxy-3-propoxyphenyl)-2-phenylpropanoic acid
CID 22684522
2-bromo-1-(4-methoxy-3-propoxyphenyl)ethanone
CID 54341335
1-(4-methoxy-3-pentoxyphenyl)ethanol
CID 91655145
1-(3,4-dimethoxyphenyl)-1-propoxypentan-2-one
CID 83226465
3-(3-methoxy-4-propoxyphenyl)hexanoic acid
CID 83958717
2-(3,4-dipropoxyphenyl)pentan-3-ol
CID 79298154
2-chloro-N-[[(2-chloroacetyl)amino]-(3-heptoxy-4-methoxyphenyl)methyl]acetamide
CID 18890159

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-(4-methoxy-3-propoxyphenyl)butan-2-one?
The IUPAC name of 1-chloro-1-(4-methoxy-3-propoxyphenyl)butan-2-one (CID 82161257) is 1-chloro-1-(4-methoxy-3-propoxyphenyl)butan-2-one.
What is the SMILES notation for 1-chloro-1-(4-methoxy-3-propoxyphenyl)butan-2-one?
The canonical SMILES for 1-chloro-1-(4-methoxy-3-propoxyphenyl)butan-2-one is CCCOc1cc(C(Cl)C(=O)CC)ccc1OC.
What is the InChIKey of 1-chloro-1-(4-methoxy-3-propoxyphenyl)butan-2-one?
The InChIKey is ULLGGHIISZLRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-4-8-18-13-9-10(6-7-12(13)17-3)14(15)11(16)5-2/h6-7,9,14H,4-5,8H2,1-3H3.
What are the key properties of 1-chloro-1-(4-methoxy-3-propoxyphenyl)butan-2-one?
1-chloro-1-(4-methoxy-3-propoxyphenyl)butan-2-one has a molecular weight of 270.76 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-(4-methoxy-3-propoxyphenyl)butan-2-one is sourced from PubChem (CID 82161257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).