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

C19H19ClO3 — CID 134867861

IUPAC1-(5-chloro-2-methoxy-4-methylphenyl)-3-(3,4-dimethylphenyl)propane-1,3-dione
SMILESCOc1cc(C)c(Cl)cc1C(=O)CC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C19H19ClO3/c1-11-5-6-14(7-12(11)2)17(21)10-18(22)15-9-16(20)13(3)8-19(15)23-4/h5-9H,10H2,1-4H3
InChIKeyGDBTYZBCYYMVDY-UHFFFAOYSA-N
MW330.81 g/mol
LogP4.73
Rot. Bonds5

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

1-(5-chloro-2-methoxy-4-methylphenyl)-3-(3,4-dimethylphenyl)propane-1,3-dione (PubChem CID 134867861) has the molecular formula C19H19ClO3 and a molecular weight of 330.81 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxy-4-methylphenyl)-3-(3,4-dimethylphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(5-chloro-2-methoxy-4-methylphenyl)-3-(3,4-dimethylphenyl)propane-1,3-dione
PubChem CID134867861
Molecular FormulaC19H19ClO3
Molecular Weight330.81 g/mol
Exact Mass330.10
IUPAC Name1-(5-chloro-2-methoxy-4-methylphenyl)-3-(3,4-dimethylphenyl)propane-1,3-dione
SMILESCOc1cc(C)c(Cl)cc1C(=O)CC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C19H19ClO3/c1-11-5-6-14(7-12(11)2)17(21)10-18(22)15-9-16(20)13(3)8-19(15)23-4/h5-9H,10H2,1-4H3
InChIKeyGDBTYZBCYYMVDY-UHFFFAOYSA-N
XLogP4.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(5-chloro-2-methoxy-4-methylphenyl)propan-1-one
CID 82288095
1-(5-chloro-2-methoxy-4-methylphenyl)-2-pyrrolidin-1-ylethanone
CID 82053056
2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 82048758
5-chloro-N-(3-hydroxypropyl)-2-methoxy-4-methylbenzamide
CID 96665044
2-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)propan-1-one
CID 82489786
2-chloro-1-(5-chloro-2,4-dimethoxyphenyl)ethanone
CID 82050544
2-bromo-2-chloro-1-(5-chloro-2-methoxy-4-methylphenyl)ethanone
CID 116863865
5-chloro-2-methoxy-4-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 110762042
1-(5-chloro-2-methoxy-4-methylphenyl)-2-pyrrolidin-3-ylethanone
CID 116917060
5-chloro-2-methoxy-4-methyl-N-pyridin-2-ylbenzamide
CID 110762069
(3-aminophenyl)-(5-chloro-2-methoxy-4-methylphenyl)methanone
CID 82265129
1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
CID 143339753

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxy-4-methylphenyl)-3-(3,4-dimethylphenyl)propane-1,3-dione?
The IUPAC name of 1-(5-chloro-2-methoxy-4-methylphenyl)-3-(3,4-dimethylphenyl)propane-1,3-dione (CID 134867861) is 1-(5-chloro-2-methoxy-4-methylphenyl)-3-(3,4-dimethylphenyl)propane-1,3-dione.
What is the SMILES notation for 1-(5-chloro-2-methoxy-4-methylphenyl)-3-(3,4-dimethylphenyl)propane-1,3-dione?
The canonical SMILES for 1-(5-chloro-2-methoxy-4-methylphenyl)-3-(3,4-dimethylphenyl)propane-1,3-dione is COc1cc(C)c(Cl)cc1C(=O)CC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 1-(5-chloro-2-methoxy-4-methylphenyl)-3-(3,4-dimethylphenyl)propane-1,3-dione?
The InChIKey is GDBTYZBCYYMVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO3/c1-11-5-6-14(7-12(11)2)17(21)10-18(22)15-9-16(20)13(3)8-19(15)23-4/h5-9H,10H2,1-4H3.
What are the key properties of 1-(5-chloro-2-methoxy-4-methylphenyl)-3-(3,4-dimethylphenyl)propane-1,3-dione?
1-(5-chloro-2-methoxy-4-methylphenyl)-3-(3,4-dimethylphenyl)propane-1,3-dione has a molecular weight of 330.81 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxy-4-methylphenyl)-3-(3,4-dimethylphenyl)propane-1,3-dione is sourced from PubChem (CID 134867861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).