3-chloro-1-(4,5-dimethoxy-2-methylphenyl)propane-1,2-dione

C12H13ClO4 — CID 116822662

IUPAC3-chloro-1-(4,5-dimethoxy-2-methylphenyl)propane-1,2-dione
SMILESCOc1cc(C)c(C(=O)C(=O)CCl)cc1OC
InChIInChI=1S/C12H13ClO4/c1-7-4-10(16-2)11(17-3)5-8(7)12(15)9(14)6-13/h4-5H,6H2,1-3H3
InChIKeyPGBKLVYQOFSGIK-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.00
Rot. Bonds5

About 3-chloro-1-(4,5-dimethoxy-2-methylphenyl)propane-1,2-dione

3-chloro-1-(4,5-dimethoxy-2-methylphenyl)propane-1,2-dione (PubChem CID 116822662) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is 3-chloro-1-(4,5-dimethoxy-2-methylphenyl)propane-1,2-dione.

Molecular Properties

Compound Name3-chloro-1-(4,5-dimethoxy-2-methylphenyl)propane-1,2-dione
PubChem CID116822662
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name3-chloro-1-(4,5-dimethoxy-2-methylphenyl)propane-1,2-dione
SMILESCOc1cc(C)c(C(=O)C(=O)CCl)cc1OC
InChIInChI=1S/C12H13ClO4/c1-7-4-10(16-2)11(17-3)5-8(7)12(15)9(14)6-13/h4-5H,6H2,1-3H3
InChIKeyPGBKLVYQOFSGIK-UHFFFAOYSA-N
XLogP2.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propane-1,2-dione
CID 116822637
2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 82048758
4,5-dimethoxy-2-methylbenzoyl bromide
CID 116924582
2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 15643655
4-(2-chloroacetyl)-2-methoxy-5-methylbenzaldehyde
CID 171022321
1-(4,5-dimethoxy-2-methylphenyl)butane-1,3-dione
CID 116919445
2-(5-chloro-4-methoxy-2-methylphenyl)-2-oxoacetic acid
CID 82288292
1-(4,5-dimethoxy-2-methylphenyl)-2-hydroxy-2-methylpropan-1-one
CID 116920399
N-butyl-4,5-dimethoxy-2-methylbenzamide
CID 110763563
1-(4,5-dimethoxy-2-methylphenyl)-4-hydroxybutan-1-one
CID 98015233
methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate
CID 116919180
3-amino-1-(4,5-dimethoxy-2-methylphenyl)butan-1-one
CID 116915618

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(4,5-dimethoxy-2-methylphenyl)propane-1,2-dione?
The IUPAC name of 3-chloro-1-(4,5-dimethoxy-2-methylphenyl)propane-1,2-dione (CID 116822662) is 3-chloro-1-(4,5-dimethoxy-2-methylphenyl)propane-1,2-dione.
What is the SMILES notation for 3-chloro-1-(4,5-dimethoxy-2-methylphenyl)propane-1,2-dione?
The canonical SMILES for 3-chloro-1-(4,5-dimethoxy-2-methylphenyl)propane-1,2-dione is COc1cc(C)c(C(=O)C(=O)CCl)cc1OC.
What is the InChIKey of 3-chloro-1-(4,5-dimethoxy-2-methylphenyl)propane-1,2-dione?
The InChIKey is PGBKLVYQOFSGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-7-4-10(16-2)11(17-3)5-8(7)12(15)9(14)6-13/h4-5H,6H2,1-3H3.
What are the key properties of 3-chloro-1-(4,5-dimethoxy-2-methylphenyl)propane-1,2-dione?
3-chloro-1-(4,5-dimethoxy-2-methylphenyl)propane-1,2-dione has a molecular weight of 256.68 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4,5-dimethoxy-2-methylphenyl)propane-1,2-dione is sourced from PubChem (CID 116822662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).