1-chloro-3-(2,3-dimethoxyphenoxy)butan-2-one

C12H15ClO4 — CID 112501721

IUPAC1-chloro-3-(2,3-dimethoxyphenoxy)butan-2-one
SMILESCOc1cccc(OC(C)C(=O)CCl)c1OC
InChIInChI=1S/C12H15ClO4/c1-8(9(14)7-13)17-11-6-4-5-10(15-2)12(11)16-3/h4-6,8H,7H2,1-3H3
InChIKeyCXDSXJHEOGMJTR-UHFFFAOYSA-N
MW258.70 g/mol
LogP2.28
Rot. Bonds6

About 1-chloro-3-(2,3-dimethoxyphenoxy)butan-2-one

1-chloro-3-(2,3-dimethoxyphenoxy)butan-2-one (PubChem CID 112501721) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is 1-chloro-3-(2,3-dimethoxyphenoxy)butan-2-one.

Molecular Properties

Compound Name1-chloro-3-(2,3-dimethoxyphenoxy)butan-2-one
PubChem CID112501721
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Name1-chloro-3-(2,3-dimethoxyphenoxy)butan-2-one
SMILESCOc1cccc(OC(C)C(=O)CCl)c1OC
InChIInChI=1S/C12H15ClO4/c1-8(9(14)7-13)17-11-6-4-5-10(15-2)12(11)16-3/h4-6,8H,7H2,1-3H3
InChIKeyCXDSXJHEOGMJTR-UHFFFAOYSA-N
XLogP2.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dimethoxyphenoxy)propanoyl chloride
CID 82041771
(2,3-dimethoxyphenyl) methyl carbonate
CID 19833381
3-(2,3-dimethoxyphenoxy)butan-1-amine
CID 112508081
1,2,3-trimethoxybenzene;hydrofluoride
CID 174818666
prop-2-enoyl chloride;1,2,3-trimethoxybenzene
CID 175437840
(2,3-dimethoxyphenyl) 3-aminopropanoate
CID 94259654
(2S)-2-naphthalen-1-yloxypropanoyl chloride
CID 51980355
(2R)-2-naphthalen-1-yloxypropanoyl chloride
CID 51980356
(2R)-2-(2,3-dimethoxyphenoxy)hexanoic acid
CID 124564878
ethyl (2R)-2-(3-formyl-2-methoxyphenoxy)propanoate
CID 95239892
2-(2,6-dimethoxyphenoxy)propanehydrazide
CID 63575102
2-naphthalen-1-yloxy-N-[(2,3,4-trimethoxyphenyl)methyl]propanamide
CID 132660138

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2,3-dimethoxyphenoxy)butan-2-one?
The IUPAC name of 1-chloro-3-(2,3-dimethoxyphenoxy)butan-2-one (CID 112501721) is 1-chloro-3-(2,3-dimethoxyphenoxy)butan-2-one.
What is the SMILES notation for 1-chloro-3-(2,3-dimethoxyphenoxy)butan-2-one?
The canonical SMILES for 1-chloro-3-(2,3-dimethoxyphenoxy)butan-2-one is COc1cccc(OC(C)C(=O)CCl)c1OC.
What is the InChIKey of 1-chloro-3-(2,3-dimethoxyphenoxy)butan-2-one?
The InChIKey is CXDSXJHEOGMJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4/c1-8(9(14)7-13)17-11-6-4-5-10(15-2)12(11)16-3/h4-6,8H,7H2,1-3H3.
What are the key properties of 1-chloro-3-(2,3-dimethoxyphenoxy)butan-2-one?
1-chloro-3-(2,3-dimethoxyphenoxy)butan-2-one has a molecular weight of 258.70 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2,3-dimethoxyphenoxy)butan-2-one is sourced from PubChem (CID 112501721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).