[7-hydroxy-4-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone

C22H19NO3 — CID 18172448

IUPAC[7-hydroxy-4-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1Cc2cc(O)ccc2C(c2ccc(O)cc2)C1
InChIInChI=1S/C22H19NO3/c24-18-8-6-15(7-9-18)21-14-23(22(26)16-4-2-1-3-5-16)13-17-12-19(25)10-11-20(17)21/h1-12,21,24-25H,13-14H2
InChIKeyTXMWYKYJRAYYNL-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.89
Rot. Bonds2

About [7-hydroxy-4-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone

[7-hydroxy-4-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone (PubChem CID 18172448) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is [7-hydroxy-4-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[7-hydroxy-4-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
PubChem CID18172448
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name[7-hydroxy-4-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1Cc2cc(O)ccc2C(c2ccc(O)cc2)C1
InChIInChI=1S/C22H19NO3/c24-18-8-6-15(7-9-18)21-14-23(22(26)16-4-2-1-3-5-16)13-17-12-19(25)10-11-20(17)21/h1-12,21,24-25H,13-14H2
InChIKeyTXMWYKYJRAYYNL-UHFFFAOYSA-N
XLogP3.89
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [7-hydroxy-4-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone?
The IUPAC name of [7-hydroxy-4-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone (CID 18172448) is [7-hydroxy-4-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone.
What is the SMILES notation for [7-hydroxy-4-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone?
The canonical SMILES for [7-hydroxy-4-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone is O=C(c1ccccc1)N1Cc2cc(O)ccc2C(c2ccc(O)cc2)C1.
What is the InChIKey of [7-hydroxy-4-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone?
The InChIKey is TXMWYKYJRAYYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c24-18-8-6-15(7-9-18)21-14-23(22(26)16-4-2-1-3-5-16)13-17-12-19(25)10-11-20(17)21/h1-12,21,24-25H,13-14H2.
What are the key properties of [7-hydroxy-4-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone?
[7-hydroxy-4-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone has a molecular weight of 345.40 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-hydroxy-4-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone is sourced from PubChem (CID 18172448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).