1-(5-chloro-2-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one

C17H16ClFO2 — CID 103052515

IUPAC1-(5-chloro-2-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one
SMILESCOc1ccc(CCC(=O)Cc2cc(Cl)ccc2F)cc1
InChIInChI=1S/C17H16ClFO2/c1-21-16-7-3-12(4-8-16)2-6-15(20)11-13-10-14(18)5-9-17(13)19/h3-5,7-10H,2,6,11H2,1H3
InChIKeyDOLCIZIKEHASOO-UHFFFAOYSA-N
MW306.76 g/mol
LogP4.23
Rot. Bonds6

About 1-(5-chloro-2-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one

1-(5-chloro-2-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one (PubChem CID 103052515) has the molecular formula C17H16ClFO2 and a molecular weight of 306.76 g/mol. Its IUPAC name is 1-(5-chloro-2-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one.

Molecular Properties

Compound Name1-(5-chloro-2-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one
PubChem CID103052515
Molecular FormulaC17H16ClFO2
Molecular Weight306.76 g/mol
Exact Mass306.08
IUPAC Name1-(5-chloro-2-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one
SMILESCOc1ccc(CCC(=O)Cc2cc(Cl)ccc2F)cc1
InChIInChI=1S/C17H16ClFO2/c1-21-16-7-3-12(4-8-16)2-6-15(20)11-13-10-14(18)5-9-17(13)19/h3-5,7-10H,2,6,11H2,1H3
InChIKeyDOLCIZIKEHASOO-UHFFFAOYSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.76
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-2-fluorophenyl)-3-(3-methoxyphenyl)propan-2-one
CID 103047948
1-(3-bromo-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one
CID 115786586
1-(4-chloro-2-fluorophenyl)-2-(4-methoxyphenyl)ethanone
CID 61055289
1-(4-fluoro-3-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 114974368
5-chloro-2-fluoro-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 26586018
[4-(4-methoxyphenyl)-2-oxobutyl]phosphonic acid
CID 70420158
6-chloro-1-(4-methoxyphenyl)hexan-3-one
CID 66046584
4-chloro-2-fluoro-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 26024473
4-(4-aminophenyl)-1-(5-bromo-2-fluorophenyl)butan-2-one
CID 116605593
(2E)-2-[(2,4-dichlorophenyl)hydrazinylidene]-4-(4-methoxyphenyl)butanoic acid
CID 88957409
5-chloro-2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid
CID 141008038
3-(4-fluorophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 11586950

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one?
The IUPAC name of 1-(5-chloro-2-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one (CID 103052515) is 1-(5-chloro-2-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one.
What is the SMILES notation for 1-(5-chloro-2-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one?
The canonical SMILES for 1-(5-chloro-2-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one is COc1ccc(CCC(=O)Cc2cc(Cl)ccc2F)cc1.
What is the InChIKey of 1-(5-chloro-2-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one?
The InChIKey is DOLCIZIKEHASOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFO2/c1-21-16-7-3-12(4-8-16)2-6-15(20)11-13-10-14(18)5-9-17(13)19/h3-5,7-10H,2,6,11H2,1H3.
What are the key properties of 1-(5-chloro-2-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one?
1-(5-chloro-2-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one has a molecular weight of 306.76 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one is sourced from PubChem (CID 103052515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).