2-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone

C17H14ClFO2 — CID 105135677

IUPAC2-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone
SMILESO=C(Cc1ccc(Cl)cc1F)C1OCCc2ccccc21
InChIInChI=1S/C17H14ClFO2/c18-13-6-5-12(15(19)10-13)9-16(20)17-14-4-2-1-3-11(14)7-8-21-17/h1-6,10,17H,7-9H2
InChIKeyWKROGHPLDNVSGF-UHFFFAOYSA-N
MW304.75 g/mol
LogP3.90
Rot. Bonds3

About 2-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone

2-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone (PubChem CID 105135677) has the molecular formula C17H14ClFO2 and a molecular weight of 304.75 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone
PubChem CID105135677
Molecular FormulaC17H14ClFO2
Molecular Weight304.75 g/mol
Exact Mass304.07
IUPAC Name2-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone
SMILESO=C(Cc1ccc(Cl)cc1F)C1OCCc2ccccc21
InChIInChI=1S/C17H14ClFO2/c18-13-6-5-12(15(19)10-13)9-16(20)17-14-4-2-1-3-11(14)7-8-21-17/h1-6,10,17H,7-9H2
InChIKeyWKROGHPLDNVSGF-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bromo-3-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 105121305
3,4-dihydro-1H-isochromen-1-yl-(2,3,4-trifluorophenyl)methanone
CID 105098967
(5-chloro-2-methoxyphenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 105094079
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-ethylphenyl)ethanone
CID 105081743
2-(4-chloro-2-fluorophenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 100671726
1-(3,4-dihydro-1H-isochromen-1-yl)pentan-1-one
CID 105086674
1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-3-en-1-one
CID 105112573
2-(5-chloro-2-fluorophenyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone
CID 103047992
1-(3,4-dihydro-1H-isochromen-1-yl)prop-2-yn-1-one
CID 105108198
2-(2,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanol
CID 105086757
1-(3,4-dihydro-1H-isochromen-1-yl)hex-4-yn-1-one
CID 105129051
N-[(4-chlorophenyl)methyl]-N-methyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 126788961

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone (CID 105135677) is 2-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone is O=C(Cc1ccc(Cl)cc1F)C1OCCc2ccccc21.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone?
The InChIKey is WKROGHPLDNVSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFO2/c18-13-6-5-12(15(19)10-13)9-16(20)17-14-4-2-1-3-11(14)7-8-21-17/h1-6,10,17H,7-9H2.
What are the key properties of 2-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone?
2-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone has a molecular weight of 304.75 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone is sourced from PubChem (CID 105135677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).