4-[3-chloro-5-(2-methoxyethoxy)phenyl]-3-methylbutan-2-one

C14H19ClO3 — CID 118514400

IUPAC4-[3-chloro-5-(2-methoxyethoxy)phenyl]-3-methylbutan-2-one
SMILESCOCCOc1cc(Cl)cc(CC(C)C(C)=O)c1
InChIInChI=1S/C14H19ClO3/c1-10(11(2)16)6-12-7-13(15)9-14(8-12)18-5-4-17-3/h7-10H,4-6H2,1-3H3
InChIKeyFUBZCCBRNHGKAD-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.13
Rot. Bonds7

About 4-[3-chloro-5-(2-methoxyethoxy)phenyl]-3-methylbutan-2-one

4-[3-chloro-5-(2-methoxyethoxy)phenyl]-3-methylbutan-2-one (PubChem CID 118514400) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 4-[3-chloro-5-(2-methoxyethoxy)phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name4-[3-chloro-5-(2-methoxyethoxy)phenyl]-3-methylbutan-2-one
PubChem CID118514400
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name4-[3-chloro-5-(2-methoxyethoxy)phenyl]-3-methylbutan-2-one
SMILESCOCCOc1cc(Cl)cc(CC(C)C(C)=O)c1
InChIInChI=1S/C14H19ClO3/c1-10(11(2)16)6-12-7-13(15)9-14(8-12)18-5-4-17-3/h7-10H,4-6H2,1-3H3
InChIKeyFUBZCCBRNHGKAD-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-chloro-5-(2-methoxyethoxy)phenyl]-3-methylbutan-2-yl]formamide
CID 118252008
1-(bromomethyl)-3-chloro-5-(2-methoxyethoxy)benzene
CID 129135170
(2S)-3-(3,5-dichlorophenyl)-2-methylpropanoic acid
CID 95001565
5-(3,5-dichlorophenyl)-4-methylpentan-2-one
CID 83924807
3-[3-chloro-5-(3-methylbutoxy)phenyl]-2-pyrrolidin-3-ylpropanoic acid
CID 176775246
3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one
CID 19020081
1,3-bis(2-methoxyethoxy)-5-[[3-[[3-(2-methoxyethoxy)-5-(methoxymethoxy)phenyl]methoxy]-5-(2-methylpropyl)phenoxy]methyl]benzene
CID 134166680
(2S)-2-amino-3-[3,5-bis(2-bromoethoxy)phenyl]propanoic acid
CID 118195792
(2S)-2-[3-(bromomethyl)-5-chlorophenoxy]propanoic acid
CID 89285699
1-(2-methoxyethoxy)-3-(2-methylpropyl)benzene
CID 58531244
2-(3-chloro-5-ethylphenoxy)acetyl chloride
CID 166063564
2-[2-(3,5-dichlorophenoxy)ethyl-methylamino]propanoic acid
CID 119912857

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(2-methoxyethoxy)phenyl]-3-methylbutan-2-one?
The IUPAC name of 4-[3-chloro-5-(2-methoxyethoxy)phenyl]-3-methylbutan-2-one (CID 118514400) is 4-[3-chloro-5-(2-methoxyethoxy)phenyl]-3-methylbutan-2-one.
What is the SMILES notation for 4-[3-chloro-5-(2-methoxyethoxy)phenyl]-3-methylbutan-2-one?
The canonical SMILES for 4-[3-chloro-5-(2-methoxyethoxy)phenyl]-3-methylbutan-2-one is COCCOc1cc(Cl)cc(CC(C)C(C)=O)c1.
What is the InChIKey of 4-[3-chloro-5-(2-methoxyethoxy)phenyl]-3-methylbutan-2-one?
The InChIKey is FUBZCCBRNHGKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-10(11(2)16)6-12-7-13(15)9-14(8-12)18-5-4-17-3/h7-10H,4-6H2,1-3H3.
What are the key properties of 4-[3-chloro-5-(2-methoxyethoxy)phenyl]-3-methylbutan-2-one?
4-[3-chloro-5-(2-methoxyethoxy)phenyl]-3-methylbutan-2-one has a molecular weight of 270.76 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(2-methoxyethoxy)phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 118514400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).