3-chloro-4-(4-chloro-2,5-dimethoxyphenyl)butan-2-one

C12H14Cl2O3 — CID 83969938

IUPAC3-chloro-4-(4-chloro-2,5-dimethoxyphenyl)butan-2-one
SMILESCOc1cc(CC(Cl)C(C)=O)c(OC)cc1Cl
InChIInChI=1S/C12H14Cl2O3/c1-7(15)9(13)4-8-5-12(17-3)10(14)6-11(8)16-2/h5-6,9H,4H2,1-3H3
InChIKeyCZTNSMVJDRDAMO-UHFFFAOYSA-N
MW277.15 g/mol
LogP3.10
Rot. Bonds5

About 3-chloro-4-(4-chloro-2,5-dimethoxyphenyl)butan-2-one

3-chloro-4-(4-chloro-2,5-dimethoxyphenyl)butan-2-one (PubChem CID 83969938) has the molecular formula C12H14Cl2O3 and a molecular weight of 277.15 g/mol. Its IUPAC name is 3-chloro-4-(4-chloro-2,5-dimethoxyphenyl)butan-2-one.

Molecular Properties

Compound Name3-chloro-4-(4-chloro-2,5-dimethoxyphenyl)butan-2-one
PubChem CID83969938
Molecular FormulaC12H14Cl2O3
Molecular Weight277.15 g/mol
Exact Mass276.03
IUPAC Name3-chloro-4-(4-chloro-2,5-dimethoxyphenyl)butan-2-one
SMILESCOc1cc(CC(Cl)C(C)=O)c(OC)cc1Cl
InChIInChI=1S/C12H14Cl2O3/c1-7(15)9(13)4-8-5-12(17-3)10(14)6-11(8)16-2/h5-6,9H,4H2,1-3H3
InChIKeyCZTNSMVJDRDAMO-UHFFFAOYSA-N
XLogP3.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.15
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(2-methoxyphenyl)butan-2-one
CID 82185002
1-chloro-4-ethyl-2,5-dimethoxybenzene
CID 71132798
2-(2,5-dichloro-4-methoxyphenyl)acetic acid
CID 5202225
3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one
CID 82185003
2-(2-bromo-4-chloro-5-methoxyphenyl)acetic acid
CID 84811630
CID 88950552
CID 88950552
2-chloro-2-(5-chloro-4-methoxy-2-methylphenyl)acetic acid
CID 82296774
(4-chloro-2,5-dimethoxyphenyl) acetate
CID 165356212
2-(5-chloro-2-fluoro-4-methoxyphenyl)acetic acid
CID 56840543
3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-2-methylpropanoic acid
CID 117462501
(2-amino-4-chloro-5-methoxyphenyl)methanol
CID 130139409
1-(4-chloro-2,5-dimethoxyphenyl)-N-methoxymethanamine
CID 117335514

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-chloro-2,5-dimethoxyphenyl)butan-2-one?
The IUPAC name of 3-chloro-4-(4-chloro-2,5-dimethoxyphenyl)butan-2-one (CID 83969938) is 3-chloro-4-(4-chloro-2,5-dimethoxyphenyl)butan-2-one.
What is the SMILES notation for 3-chloro-4-(4-chloro-2,5-dimethoxyphenyl)butan-2-one?
The canonical SMILES for 3-chloro-4-(4-chloro-2,5-dimethoxyphenyl)butan-2-one is COc1cc(CC(Cl)C(C)=O)c(OC)cc1Cl.
What is the InChIKey of 3-chloro-4-(4-chloro-2,5-dimethoxyphenyl)butan-2-one?
The InChIKey is CZTNSMVJDRDAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O3/c1-7(15)9(13)4-8-5-12(17-3)10(14)6-11(8)16-2/h5-6,9H,4H2,1-3H3.
What are the key properties of 3-chloro-4-(4-chloro-2,5-dimethoxyphenyl)butan-2-one?
3-chloro-4-(4-chloro-2,5-dimethoxyphenyl)butan-2-one has a molecular weight of 277.15 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-chloro-2,5-dimethoxyphenyl)butan-2-one is sourced from PubChem (CID 83969938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).