2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxyphenyl)acetic acid

C17H17NO3 — CID 84747211

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxyphenyl)acetic acid
SMILESO=C(O)C(c1cccc(O)c1)N1CCc2ccccc2C1
InChIInChI=1S/C17H17NO3/c19-15-7-3-6-13(10-15)16(17(20)21)18-9-8-12-4-1-2-5-14(12)11-18/h1-7,10,16,19H,8-9,11H2,(H,20,21)
InChIKeyMALPZBLZNQDLNZ-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.58
Rot. Bonds3

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxyphenyl)acetic acid

2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxyphenyl)acetic acid (PubChem CID 84747211) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxyphenyl)acetic acid
PubChem CID84747211
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxyphenyl)acetic acid
SMILESO=C(O)C(c1cccc(O)c1)N1CCc2ccccc2C1
InChIInChI=1S/C17H17NO3/c19-15-7-3-6-13(10-15)16(17(20)21)18-9-8-12-4-1-2-5-14(12)11-18/h1-7,10,16,19H,8-9,11H2,(H,20,21)
InChIKeyMALPZBLZNQDLNZ-UHFFFAOYSA-N
XLogP2.58
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenol
CID 16786774
2-(3-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid
CID 176645091
2-(3-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83977931
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutanoic acid
CID 79406087
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethoxyphenyl)acetic acid
CID 97188502
(2S)-2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid
CID 97201917
2-[(R)-(4-chlorophenyl)-phenylmethyl]-3,4-dihydro-1H-isoquinoline
CID 2576635
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 18078382
(2S)-2-(3-hydroxyphenyl)-2-[4-(4-methoxyphenoxy)piperidin-1-yl]acetic acid
CID 97205564
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylacetamide
CID 2448741
2-(2,4-dimethylpiperazin-1-yl)-2-(3-hydroxyphenyl)acetic acid
CID 83977943
2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methylphenyl)acetamide
CID 90085245

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxyphenyl)acetic acid?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxyphenyl)acetic acid (CID 84747211) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxyphenyl)acetic acid.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxyphenyl)acetic acid?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxyphenyl)acetic acid is O=C(O)C(c1cccc(O)c1)N1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxyphenyl)acetic acid?
The InChIKey is MALPZBLZNQDLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c19-15-7-3-6-13(10-15)16(17(20)21)18-9-8-12-4-1-2-5-14(12)11-18/h1-7,10,16,19H,8-9,11H2,(H,20,21).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxyphenyl)acetic acid?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxyphenyl)acetic acid has a molecular weight of 283.33 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxyphenyl)acetic acid is sourced from PubChem (CID 84747211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).