1-(2,4-dichloro-5-methoxyphenyl)pent-4-en-1-one

C12H12Cl2O2 — CID 146009948

IUPAC1-(2,4-dichloro-5-methoxyphenyl)pent-4-en-1-one
SMILESC=CCCC(=O)c1cc(OC)c(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2O2/c1-3-4-5-11(15)8-6-12(16-2)10(14)7-9(8)13/h3,6-7H,1,4-5H2,2H3
InChIKeyBXNBJCOUUCTRGD-UHFFFAOYSA-N
MW259.13 g/mol
LogP4.15
Rot. Bonds5

About 1-(2,4-dichloro-5-methoxyphenyl)pent-4-en-1-one

1-(2,4-dichloro-5-methoxyphenyl)pent-4-en-1-one (PubChem CID 146009948) has the molecular formula C12H12Cl2O2 and a molecular weight of 259.13 g/mol. Its IUPAC name is 1-(2,4-dichloro-5-methoxyphenyl)pent-4-en-1-one.

Molecular Properties

Compound Name1-(2,4-dichloro-5-methoxyphenyl)pent-4-en-1-one
PubChem CID146009948
Molecular FormulaC12H12Cl2O2
Molecular Weight259.13 g/mol
Exact Mass258.02
IUPAC Name1-(2,4-dichloro-5-methoxyphenyl)pent-4-en-1-one
SMILESC=CCCC(=O)c1cc(OC)c(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2O2/c1-3-4-5-11(15)8-6-12(16-2)10(14)7-9(8)13/h3,6-7H,1,4-5H2,2H3
InChIKeyBXNBJCOUUCTRGD-UHFFFAOYSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dichloro-5-methoxyphenyl)pentan-1-one
CID 83988373
1-(5-bromo-2-chlorophenyl)pent-4-en-1-one
CID 114974896
1-(2-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-one
CID 43340681
1-(2,4-dichloro-5-methoxyphenyl)-2-phenylethanone
CID 83988374
3-amino-1-(4-chloro-2-hydroxy-5-methoxyphenyl)propan-1-one
CID 117331390
3-(2,5-dichloro-4-methoxyphenyl)-3-oxopropanoic acid
CID 116917973
1-(3-methoxy-4-methylphenyl)pent-4-en-1-one
CID 114974988
2-chloro-1-(2,4-dichloro-5-methoxyphenyl)propan-1-one
CID 130136829
1-(3-fluoro-4-methoxyphenyl)pent-4-en-1-one
CID 146006736
4,5-dimethoxy-2-(pent-4-enoylamino)benzoic acid
CID 62684146
2-chloro-1-(5-chloro-2,4-dimethoxyphenyl)ethanone
CID 82050544
1-(2-methoxyphenyl)hept-6-en-1-one
CID 159355856

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichloro-5-methoxyphenyl)pent-4-en-1-one?
The IUPAC name of 1-(2,4-dichloro-5-methoxyphenyl)pent-4-en-1-one (CID 146009948) is 1-(2,4-dichloro-5-methoxyphenyl)pent-4-en-1-one.
What is the SMILES notation for 1-(2,4-dichloro-5-methoxyphenyl)pent-4-en-1-one?
The canonical SMILES for 1-(2,4-dichloro-5-methoxyphenyl)pent-4-en-1-one is C=CCCC(=O)c1cc(OC)c(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichloro-5-methoxyphenyl)pent-4-en-1-one?
The InChIKey is BXNBJCOUUCTRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O2/c1-3-4-5-11(15)8-6-12(16-2)10(14)7-9(8)13/h3,6-7H,1,4-5H2,2H3.
What are the key properties of 1-(2,4-dichloro-5-methoxyphenyl)pent-4-en-1-one?
1-(2,4-dichloro-5-methoxyphenyl)pent-4-en-1-one has a molecular weight of 259.13 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichloro-5-methoxyphenyl)pent-4-en-1-one is sourced from PubChem (CID 146009948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).