(2,4-dichloro-6-hydroxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C16H13Cl2NO2 — CID 155540676

IUPAC(2,4-dichloro-6-hydroxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1c(O)cc(Cl)cc1Cl)N1CCc2ccccc2C1
InChIInChI=1S/C16H13Cl2NO2/c17-12-7-13(18)15(14(20)8-12)16(21)19-6-5-10-3-1-2-4-11(10)9-19/h1-4,7-8,20H,5-6,9H2
InChIKeyYHUQGYYXVWYZPC-UHFFFAOYSA-N
MW322.19 g/mol
LogP3.90
Rot. Bonds1

About (2,4-dichloro-6-hydroxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

(2,4-dichloro-6-hydroxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 155540676) has the molecular formula C16H13Cl2NO2 and a molecular weight of 322.19 g/mol. Its IUPAC name is (2,4-dichloro-6-hydroxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(2,4-dichloro-6-hydroxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID155540676
Molecular FormulaC16H13Cl2NO2
Molecular Weight322.19 g/mol
Exact Mass321.03
IUPAC Name(2,4-dichloro-6-hydroxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1c(O)cc(Cl)cc1Cl)N1CCc2ccccc2C1
InChIInChI=1S/C16H13Cl2NO2/c17-12-7-13(18)15(14(20)8-12)16(21)19-6-5-10-3-1-2-4-11(10)9-19/h1-4,7-8,20H,5-6,9H2
InChIKeyYHUQGYYXVWYZPC-UHFFFAOYSA-N
XLogP3.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichloro-6-hydroxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (2,4-dichloro-6-hydroxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 155540676) is (2,4-dichloro-6-hydroxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (2,4-dichloro-6-hydroxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (2,4-dichloro-6-hydroxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1c(O)cc(Cl)cc1Cl)N1CCc2ccccc2C1.
What is the InChIKey of (2,4-dichloro-6-hydroxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is YHUQGYYXVWYZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO2/c17-12-7-13(18)15(14(20)8-12)16(21)19-6-5-10-3-1-2-4-11(10)9-19/h1-4,7-8,20H,5-6,9H2.
What are the key properties of (2,4-dichloro-6-hydroxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(2,4-dichloro-6-hydroxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 322.19 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-6-hydroxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 155540676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).