2-(2,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanol

C17H16Cl2O2 — CID 105086757

IUPAC2-(2,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanol
SMILESOC(Cc1ccc(Cl)cc1Cl)C1OCCc2ccccc21
InChIInChI=1S/C17H16Cl2O2/c18-13-6-5-12(15(19)10-13)9-16(20)17-14-4-2-1-3-11(14)7-8-21-17/h1-6,10,16-17,20H,7-9H2
InChIKeyTWBUYVVIRTUECS-UHFFFAOYSA-N
MW323.22 g/mol
LogP4.21
Rot. Bonds3

About 2-(2,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanol

2-(2,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanol (PubChem CID 105086757) has the molecular formula C17H16Cl2O2 and a molecular weight of 323.22 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanol.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanol
PubChem CID105086757
Molecular FormulaC17H16Cl2O2
Molecular Weight323.22 g/mol
Exact Mass322.05
IUPAC Name2-(2,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanol
SMILESOC(Cc1ccc(Cl)cc1Cl)C1OCCc2ccccc21
InChIInChI=1S/C17H16Cl2O2/c18-13-6-5-12(15(19)10-13)9-16(20)17-14-4-2-1-3-11(14)7-8-21-17/h1-6,10,16-17,20H,7-9H2
InChIKeyTWBUYVVIRTUECS-UHFFFAOYSA-N
XLogP4.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-fluoro-2-methylphenyl)ethanol
CID 105131266
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(2,6-dimethylphenyl)ethanol
CID 105120750
2-(4-chlorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
CID 105085210
1-(2,5-dichlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanol
CID 115809497
(3,4-dichlorophenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanol
CID 105133287
2-(2,4-dichlorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanol
CID 105086826
2-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 105135677
1,3-bis(2,4-dichlorophenyl)propan-2-ol
CID 63410533
2-(3-chloro-4-pyridinyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
CID 105157305
1-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine
CID 105173580
(3-chlorothiophen-2-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanol
CID 107361957
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(2-fluorophenyl)ethanamine
CID 105090028

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanol?
The IUPAC name of 2-(2,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanol (CID 105086757) is 2-(2,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanol.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanol?
The canonical SMILES for 2-(2,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanol is OC(Cc1ccc(Cl)cc1Cl)C1OCCc2ccccc21.
What is the InChIKey of 2-(2,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanol?
The InChIKey is TWBUYVVIRTUECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2O2/c18-13-6-5-12(15(19)10-13)9-16(20)17-14-4-2-1-3-11(14)7-8-21-17/h1-6,10,16-17,20H,7-9H2.
What are the key properties of 2-(2,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanol?
2-(2,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanol has a molecular weight of 323.22 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanol is sourced from PubChem (CID 105086757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).