3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one

C12H15ClO4 — CID 67816267

IUPAC3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(C(=O)CCCl)cc(OC)c1OC
InChIInChI=1S/C12H15ClO4/c1-15-10-6-8(9(14)4-5-13)7-11(16-2)12(10)17-3/h6-7H,4-5H2,1-3H3
InChIKeyIUECHACNVYMXIX-UHFFFAOYSA-N
MW258.70 g/mol
LogP2.52
Rot. Bonds6

About 3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one

3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one (PubChem CID 67816267) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is 3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one
PubChem CID67816267
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Name3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(C(=O)CCCl)cc(OC)c1OC
InChIInChI=1S/C12H15ClO4/c1-15-10-6-8(9(14)4-5-13)7-11(16-2)12(10)17-3/h6-7H,4-5H2,1-3H3
InChIKeyIUECHACNVYMXIX-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
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

1-(3,4,5-trimethoxyphenyl)octan-1-one
CID 114966527
1-(4-bromo-3-methoxyphenyl)-3-chloropropan-1-one
CID 118830209
1-(3,4,5-trimethoxyphenyl)hex-4-yn-1-one
CID 115801613
2-amino-1-(3,4,5-trimethoxyphenyl)ethanone;hydrochloride
CID 22281599
3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 93191215
1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-dione
CID 18467388
ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate
CID 24727690
3-chloro-1-(3-chloro-5-methoxyphenyl)propan-1-one
CID 134658373
1-(2,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)pentane-1,5-dione
CID 141003424
2-(3,4,5-trimethoxyphenyl)prop-2-enoyl chloride
CID 175261663
3-chloro-1-[4-methoxy-3-(trifluoromethyl)phenyl]propan-1-one
CID 134626230
3-chloro-1-(4,5-dichloro-2-methoxyphenyl)propan-1-one
CID 82627725

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one?
The IUPAC name of 3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one (CID 67816267) is 3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one?
The canonical SMILES for 3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one is COc1cc(C(=O)CCCl)cc(OC)c1OC.
What is the InChIKey of 3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one?
The InChIKey is IUECHACNVYMXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4/c1-15-10-6-8(9(14)4-5-13)7-11(16-2)12(10)17-3/h6-7H,4-5H2,1-3H3.
What are the key properties of 3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one?
3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one has a molecular weight of 258.70 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 67816267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).