1-[4-(3-chloro-2-fluorophenyl)-2-phenylmethoxyphenyl]ethanone

C21H16ClFO2 — CID 171037805

IUPAC1-[4-(3-chloro-2-fluorophenyl)-2-phenylmethoxyphenyl]ethanone
SMILESCC(=O)c1ccc(-c2cccc(Cl)c2F)cc1OCc1ccccc1
InChIInChI=1S/C21H16ClFO2/c1-14(24)17-11-10-16(18-8-5-9-19(22)21(18)23)12-20(17)25-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3
InChIKeyDJRRCIWZRUAVQI-UHFFFAOYSA-N
MW354.81 g/mol
LogP5.93
Rot. Bonds5

About 1-[4-(3-chloro-2-fluorophenyl)-2-phenylmethoxyphenyl]ethanone

1-[4-(3-chloro-2-fluorophenyl)-2-phenylmethoxyphenyl]ethanone (PubChem CID 171037805) has the molecular formula C21H16ClFO2 and a molecular weight of 354.81 g/mol. Its IUPAC name is 1-[4-(3-chloro-2-fluorophenyl)-2-phenylmethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-chloro-2-fluorophenyl)-2-phenylmethoxyphenyl]ethanone
PubChem CID171037805
Molecular FormulaC21H16ClFO2
Molecular Weight354.81 g/mol
Exact Mass354.08
IUPAC Name1-[4-(3-chloro-2-fluorophenyl)-2-phenylmethoxyphenyl]ethanone
SMILESCC(=O)c1ccc(-c2cccc(Cl)c2F)cc1OCc1ccccc1
InChIInChI=1S/C21H16ClFO2/c1-14(24)17-11-10-16(18-8-5-9-19(22)21(18)23)12-20(17)25-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3
InChIKeyDJRRCIWZRUAVQI-UHFFFAOYSA-N
XLogP5.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.81
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2-chlorophenyl)-2-phenylmethoxyphenyl]ethanone
CID 171037801
1-[4-fluoro-2-(2-phenylmethoxyphenyl)phenyl]ethanone
CID 172649387
1-[2-phenylmethoxy-4-(phenylmethoxymethyl)phenyl]ethanone
CID 147786681
1-(4-ethyl-2-phenylmethoxyphenyl)ethanone
CID 122531292
2-fluoro-4-(2-phenylmethoxyphenyl)benzoic acid
CID 53228660
6-acetyl-2-fluoro-3-phenylmethoxybenzoic acid
CID 91863726
1-(2-bromo-3-chloro-4-fluoro-6-phenylmethoxyphenyl)ethanone
CID 157299083
2-[2-chloro-4-(2-phenylmethoxyphenyl)phenyl]acetic acid
CID 176516188
1-[2-[(3-chlorophenyl)methoxy]-4-methylphenyl]ethanone
CID 60701262
1-[2-chloro-4-phenylmethoxy-3-(trifluoromethyl)phenyl]ethanone
CID 91863406
2-ethyl-4-(2-phenylmethoxyphenyl)benzoic acid
CID 155988744
1-(3,4-dichloro-2-phenylmethoxyphenyl)ethanone
CID 14203026

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-2-fluorophenyl)-2-phenylmethoxyphenyl]ethanone?
The IUPAC name of 1-[4-(3-chloro-2-fluorophenyl)-2-phenylmethoxyphenyl]ethanone (CID 171037805) is 1-[4-(3-chloro-2-fluorophenyl)-2-phenylmethoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-(3-chloro-2-fluorophenyl)-2-phenylmethoxyphenyl]ethanone?
The canonical SMILES for 1-[4-(3-chloro-2-fluorophenyl)-2-phenylmethoxyphenyl]ethanone is CC(=O)c1ccc(-c2cccc(Cl)c2F)cc1OCc1ccccc1.
What is the InChIKey of 1-[4-(3-chloro-2-fluorophenyl)-2-phenylmethoxyphenyl]ethanone?
The InChIKey is DJRRCIWZRUAVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFO2/c1-14(24)17-11-10-16(18-8-5-9-19(22)21(18)23)12-20(17)25-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3.
What are the key properties of 1-[4-(3-chloro-2-fluorophenyl)-2-phenylmethoxyphenyl]ethanone?
1-[4-(3-chloro-2-fluorophenyl)-2-phenylmethoxyphenyl]ethanone has a molecular weight of 354.81 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-2-fluorophenyl)-2-phenylmethoxyphenyl]ethanone is sourced from PubChem (CID 171037805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).