4-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid

C20H19NO3 — CID 90965076

IUPAC4-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid
SMILESCC1(C)Cc2ccccc2C(CC(=O)c2ccc(C(=O)O)cc2)=N1
InChIInChI=1S/C20H19NO3/c1-20(2)12-15-5-3-4-6-16(15)17(21-20)11-18(22)13-7-9-14(10-8-13)19(23)24/h3-10H,11-12H2,1-2H3,(H,23,24)
InChIKeyWYSADUJTGGUBIL-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.78
Rot. Bonds4

About 4-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid

4-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid (PubChem CID 90965076) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid
PubChem CID90965076
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name4-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid
SMILESCC1(C)Cc2ccccc2C(CC(=O)c2ccc(C(=O)O)cc2)=N1
InChIInChI=1S/C20H19NO3/c1-20(2)12-15-5-3-4-6-16(15)17(21-20)11-18(22)13-7-9-14(10-8-13)19(23)24/h3-10H,11-12H2,1-2H3,(H,23,24)
InChIKeyWYSADUJTGGUBIL-UHFFFAOYSA-N
XLogP3.78
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid
CID 44275156
4-[(E)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
CID 9863934
4-[[(E)-Methoxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 9886137
4-[[(E)-Allyloxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 10135960
4-[(Z)-N-methoxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
CID 10523774
4-[Hydroxyimino-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)]benzoic acid
CID 11793226
2-[[(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)methyl]thio]benzoic acid
CID 711933
1-{[(4-Methylbenzoyl)oxy]imino}-1,2,3,4-tetrahydronaphthalene
CID 9581709
4-[[(Z)-Methoxyimino]-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 10499086
4-[[(E)-tert-Butoxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 10598286
4-[[(E)-Ethoxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 10620598
4-[(Z)-N-ethoxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
CID 10644298

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid?
The IUPAC name of 4-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid (CID 90965076) is 4-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid.
What is the SMILES notation for 4-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid?
The canonical SMILES for 4-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid is CC1(C)Cc2ccccc2C(CC(=O)c2ccc(C(=O)O)cc2)=N1.
What is the InChIKey of 4-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid?
The InChIKey is WYSADUJTGGUBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-20(2)12-15-5-3-4-6-16(15)17(21-20)11-18(22)13-7-9-14(10-8-13)19(23)24/h3-10H,11-12H2,1-2H3,(H,23,24).
What are the key properties of 4-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid?
4-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid has a molecular weight of 321.38 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid is sourced from PubChem (CID 90965076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).