3-(2-chlorophenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid

C19H18ClNO3 — CID 71683578

IUPAC3-(2-chlorophenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCC(C)N1C(=O)c2ccccc2C(C(=O)O)C1c1ccccc1Cl
InChIInChI=1S/C19H18ClNO3/c1-11(2)21-17(14-9-5-6-10-15(14)20)16(19(23)24)12-7-3-4-8-13(12)18(21)22/h3-11,16-17H,1-2H3,(H,23,24)
InChIKeyWJPUZSWLMNWOFO-UHFFFAOYSA-N
MW343.81 g/mol
LogP4.11
Rot. Bonds3

About 3-(2-chlorophenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid

3-(2-chlorophenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 71683578) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID71683578
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name3-(2-chlorophenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCC(C)N1C(=O)c2ccccc2C(C(=O)O)C1c1ccccc1Cl
InChIInChI=1S/C19H18ClNO3/c1-11(2)21-17(14-9-5-6-10-15(14)20)16(19(23)24)12-7-3-4-8-13(12)18(21)22/h3-11,16-17H,1-2H3,(H,23,24)
InChIKeyWJPUZSWLMNWOFO-UHFFFAOYSA-N
XLogP4.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 3-(2-chlorophenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid (CID 71683578) is 3-(2-chlorophenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-(2-chlorophenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-(2-chlorophenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid is CC(C)N1C(=O)c2ccccc2C(C(=O)O)C1c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is WJPUZSWLMNWOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-11(2)21-17(14-9-5-6-10-15(14)20)16(19(23)24)12-7-3-4-8-13(12)18(21)22/h3-11,16-17H,1-2H3,(H,23,24).
What are the key properties of 3-(2-chlorophenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid?
3-(2-chlorophenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 343.81 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 71683578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).