1-(2,5-dichlorophenyl)-4-(2-methoxyphenyl)butane-1,4-dione

C17H14Cl2O3 — CID 90363445

IUPAC1-(2,5-dichlorophenyl)-4-(2-methoxyphenyl)butane-1,4-dione
SMILESCOc1ccccc1C(=O)CCC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H14Cl2O3/c1-22-17-5-3-2-4-12(17)15(20)8-9-16(21)13-10-11(18)6-7-14(13)19/h2-7,10H,8-9H2,1H3
InChIKeyIUNWCZXFZWUURD-UHFFFAOYSA-N
MW337.20 g/mol
LogP4.85
Rot. Bonds6

About 1-(2,5-dichlorophenyl)-4-(2-methoxyphenyl)butane-1,4-dione

1-(2,5-dichlorophenyl)-4-(2-methoxyphenyl)butane-1,4-dione (PubChem CID 90363445) has the molecular formula C17H14Cl2O3 and a molecular weight of 337.20 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-4-(2-methoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-4-(2-methoxyphenyl)butane-1,4-dione
PubChem CID90363445
Molecular FormulaC17H14Cl2O3
Molecular Weight337.20 g/mol
Exact Mass336.03
IUPAC Name1-(2,5-dichlorophenyl)-4-(2-methoxyphenyl)butane-1,4-dione
SMILESCOc1ccccc1C(=O)CCC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H14Cl2O3/c1-22-17-5-3-2-4-12(17)15(20)8-9-16(21)13-10-11(18)6-7-14(13)19/h2-7,10H,8-9H2,1H3
InChIKeyIUNWCZXFZWUURD-UHFFFAOYSA-N
XLogP4.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dichlorophenyl)-2-(2-methoxyphenyl)ethanone
CID 43344620
2,5-dichloro-N-[2-[(2-methoxybenzoyl)amino]ethyl]benzamide
CID 108538079
4-(5-chloro-2-methoxyphenyl)-N-(2,5-dichlorophenyl)-4-oxobutanamide
CID 108796899
1-(5-chloro-2-methoxyphenyl)-3-phenoxypropan-1-one
CID 62790945
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
1-(5-chloro-2-methoxyphenyl)hexan-1-one
CID 57310982
1-(5-chloro-2-methoxyphenyl)-4-methylpentan-1-one
CID 62791296
1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2-methoxyphenyl)butane-1,4-dione
CID 121448945
(5-chloro-2-methoxyphenyl)-(2-ethoxyphenyl)methanone
CID 79020316
4-(5-chloro-2-methoxyphenyl)-N-(2-fluorophenyl)-4-oxobutanamide
CID 108808249
1-(2,5-dichlorophenyl)-4-methoxy-4-methylpentan-1-one
CID 103024686
1-(4-chloro-2-methoxyphenyl)-2-(2-chlorophenyl)ethanone
CID 55225078

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-4-(2-methoxyphenyl)butane-1,4-dione?
The IUPAC name of 1-(2,5-dichlorophenyl)-4-(2-methoxyphenyl)butane-1,4-dione (CID 90363445) is 1-(2,5-dichlorophenyl)-4-(2-methoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-4-(2-methoxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-(2,5-dichlorophenyl)-4-(2-methoxyphenyl)butane-1,4-dione is COc1ccccc1C(=O)CCC(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-4-(2-methoxyphenyl)butane-1,4-dione?
The InChIKey is IUNWCZXFZWUURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2O3/c1-22-17-5-3-2-4-12(17)15(20)8-9-16(21)13-10-11(18)6-7-14(13)19/h2-7,10H,8-9H2,1H3.
What are the key properties of 1-(2,5-dichlorophenyl)-4-(2-methoxyphenyl)butane-1,4-dione?
1-(2,5-dichlorophenyl)-4-(2-methoxyphenyl)butane-1,4-dione has a molecular weight of 337.20 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-4-(2-methoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 90363445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).