4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxybutanoic acid

C20H19NO5 — CID 175245536

IUPAC4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxybutanoic acid
SMILESO=C(O)CCC(=O)OC(=O)N1CCc2ccccc2C1c1ccccc1
InChIInChI=1S/C20H19NO5/c22-17(23)10-11-18(24)26-20(25)21-13-12-14-6-4-5-9-16(14)19(21)15-7-2-1-3-8-15/h1-9,19H,10-13H2,(H,22,23)
InChIKeyFGCVEHDDTJLXHH-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.16
Rot. Bonds4

About 4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxybutanoic acid

4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxybutanoic acid (PubChem CID 175245536) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is 4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxybutanoic acid.

Molecular Properties

Compound Name4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxybutanoic acid
PubChem CID175245536
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxybutanoic acid
SMILESO=C(O)CCC(=O)OC(=O)N1CCc2ccccc2C1c1ccccc1
InChIInChI=1S/C20H19NO5/c22-17(23)10-11-18(24)26-20(25)21-13-12-14-6-4-5-9-16(14)19(21)15-7-2-1-3-8-15/h1-9,19H,10-13H2,(H,22,23)
InChIKeyFGCVEHDDTJLXHH-UHFFFAOYSA-N
XLogP3.16
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
1-azabicyclo[2.2.2]octane;butanedioic acid;1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 143893500
prop-2-enyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67145723
ethyl 1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59536356
4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylbutanamide
CID 46829598
4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-propylbutanamide
CID 129384270
4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 119135408
(3S)-3-amino-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 166251862
(2,2,2-trifluoroacetyl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155390478
4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)butanamide
CID 46829826
N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121225936
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

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxybutanoic acid?
The IUPAC name of 4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxybutanoic acid (CID 175245536) is 4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxybutanoic acid.
What is the SMILES notation for 4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxybutanoic acid?
The canonical SMILES for 4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxybutanoic acid is O=C(O)CCC(=O)OC(=O)N1CCc2ccccc2C1c1ccccc1.
What is the InChIKey of 4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxybutanoic acid?
The InChIKey is FGCVEHDDTJLXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c22-17(23)10-11-18(24)26-20(25)21-13-12-14-6-4-5-9-16(14)19(21)15-7-2-1-3-8-15/h1-9,19H,10-13H2,(H,22,23).
What are the key properties of 4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxybutanoic acid?
4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxybutanoic acid has a molecular weight of 353.37 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxybutanoic acid is sourced from PubChem (CID 175245536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).