4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid

C19H21NO2 — CID 119135408

IUPAC4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
SMILESO=C(O)CCCN1CCc2ccccc2C1c1ccccc1
InChIInChI=1S/C19H21NO2/c21-18(22)11-6-13-20-14-12-15-7-4-5-10-17(15)19(20)16-8-2-1-3-9-16/h1-5,7-10,19H,6,11-14H2,(H,21,22)
InChIKeyOIGVZYKARRLVSE-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.50
Rot. Bonds5

About 4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid

4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid (PubChem CID 119135408) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
PubChem CID119135408
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
SMILESO=C(O)CCCN1CCc2ccccc2C1c1ccccc1
InChIInChI=1S/C19H21NO2/c21-18(22)11-6-13-20-14-12-15-7-4-5-10-17(15)19(20)16-8-2-1-3-9-16/h1-5,7-10,19H,6,11-14H2,(H,21,22)
InChIKeyOIGVZYKARRLVSE-UHFFFAOYSA-N
XLogP3.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid
CID 22662976
4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxybutanoic acid
CID 175245536
3-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 97317221
1-azabicyclo[2.2.2]octane;butanedioic acid;1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 143893500
8-[(1R)-1-hydroxy-1,3-dihydroisoindol-2-yl]octanoic acid
CID 58665157
(3S)-3-amino-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 166251862
1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164972542
N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121225936
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
2-[3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid
CID 166299763
(1S)-N,1-diphenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 135391620
4-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid
CID 124564392

Frequently Asked Questions

What is the IUPAC name of 4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid?
The IUPAC name of 4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid (CID 119135408) is 4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid.
What is the SMILES notation for 4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid?
The canonical SMILES for 4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid is O=C(O)CCCN1CCc2ccccc2C1c1ccccc1.
What is the InChIKey of 4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid?
The InChIKey is OIGVZYKARRLVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c21-18(22)11-6-13-20-14-12-15-7-4-5-10-17(15)19(20)16-8-2-1-3-9-16/h1-5,7-10,19H,6,11-14H2,(H,21,22).
What are the key properties of 4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid?
4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid has a molecular weight of 295.38 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid is sourced from PubChem (CID 119135408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).