1-[5-chloro-2-hydroxy-3-(2-methoxyethoxymethyl)phenyl]ethanone

C12H15ClO4 — CID 171074474

IUPAC1-[5-chloro-2-hydroxy-3-(2-methoxyethoxymethyl)phenyl]ethanone
SMILESCOCCOCc1cc(Cl)cc(C(C)=O)c1O
InChIInChI=1S/C12H15ClO4/c1-8(14)11-6-10(13)5-9(12(11)15)7-17-4-3-16-2/h5-6,15H,3-4,7H2,1-2H3
InChIKeyVMCOQNAAXAEGNI-UHFFFAOYSA-N
MW258.70 g/mol
LogP2.41
Rot. Bonds6

About 1-[5-chloro-2-hydroxy-3-(2-methoxyethoxymethyl)phenyl]ethanone

1-[5-chloro-2-hydroxy-3-(2-methoxyethoxymethyl)phenyl]ethanone (PubChem CID 171074474) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is 1-[5-chloro-2-hydroxy-3-(2-methoxyethoxymethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-2-hydroxy-3-(2-methoxyethoxymethyl)phenyl]ethanone
PubChem CID171074474
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Name1-[5-chloro-2-hydroxy-3-(2-methoxyethoxymethyl)phenyl]ethanone
SMILESCOCCOCc1cc(Cl)cc(C(C)=O)c1O
InChIInChI=1S/C12H15ClO4/c1-8(14)11-6-10(13)5-9(12(11)15)7-17-4-3-16-2/h5-6,15H,3-4,7H2,1-2H3
InChIKeyVMCOQNAAXAEGNI-UHFFFAOYSA-N
XLogP2.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-bromo-4-(trifluoromethyl)phenyl]-5-chloro-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide
CID 176911559
5-chloro-N-[(2Z,4Z,6Z)-2-chloro-7-methyl-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide
CID 171074614
1-[5-chloro-3-[[ethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone
CID 43792880
5-chloro-N-[6-(difluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide
CID 171074595
1-[5-chloro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanone
CID 104563243
1-[2-hydroxy-5-(2-methoxyethoxymethyl)phenyl]ethanone
CID 19045307
1-[5-chloro-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethanone
CID 43792814
1-[5-chloro-3-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-2-hydroxyphenyl]ethanone
CID 106670333
1-[5-chloro-3-[[cyclopropyl(2-hydroxyethyl)amino]methyl]-2-hydroxyphenyl]ethanone
CID 62031098
1-[5-chloro-2-hydroxy-3-[[methyl(pentyl)amino]methyl]phenyl]ethanone
CID 43793038
1-[5-chloro-3-(2,3-dihydroxypropylsulfanylmethyl)-2-hydroxyphenyl]ethanone
CID 79670884
1-[5-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-hydroxyphenyl]ethanone
CID 106924089

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-hydroxy-3-(2-methoxyethoxymethyl)phenyl]ethanone?
The IUPAC name of 1-[5-chloro-2-hydroxy-3-(2-methoxyethoxymethyl)phenyl]ethanone (CID 171074474) is 1-[5-chloro-2-hydroxy-3-(2-methoxyethoxymethyl)phenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-2-hydroxy-3-(2-methoxyethoxymethyl)phenyl]ethanone?
The canonical SMILES for 1-[5-chloro-2-hydroxy-3-(2-methoxyethoxymethyl)phenyl]ethanone is COCCOCc1cc(Cl)cc(C(C)=O)c1O.
What is the InChIKey of 1-[5-chloro-2-hydroxy-3-(2-methoxyethoxymethyl)phenyl]ethanone?
The InChIKey is VMCOQNAAXAEGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4/c1-8(14)11-6-10(13)5-9(12(11)15)7-17-4-3-16-2/h5-6,15H,3-4,7H2,1-2H3.
What are the key properties of 1-[5-chloro-2-hydroxy-3-(2-methoxyethoxymethyl)phenyl]ethanone?
1-[5-chloro-2-hydroxy-3-(2-methoxyethoxymethyl)phenyl]ethanone has a molecular weight of 258.70 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-hydroxy-3-(2-methoxyethoxymethyl)phenyl]ethanone is sourced from PubChem (CID 171074474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).