4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoate

C26H19ClNO4- — CID 44629616

IUPAC4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoate
SMILESCCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C26H20ClNO4/c1-2-22(29)24-23(17-6-4-3-5-7-17)21-14-19(27)12-13-20(21)25(30)28(24)15-16-8-10-18(11-9-16)26(31)32/h3-14H,2,15H2,1H3,(H,31,32)/p-1
InChIKeyITAZALHTZBIKDO-UHFFFAOYSA-M
MW444.89 g/mol
LogP4.33
Rot. Bonds6

About 4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoate

4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoate (PubChem CID 44629616) has the molecular formula C26H19ClNO4- and a molecular weight of 444.89 g/mol. Its IUPAC name is 4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoate.

Molecular Properties

Compound Name4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoate
PubChem CID44629616
Molecular FormulaC26H19ClNO4-
Molecular Weight444.89 g/mol
Exact Mass444.10
IUPAC Name4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoate
SMILESCCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C26H20ClNO4/c1-2-22(29)24-23(17-6-4-3-5-7-17)21-14-19(27)12-13-20(21)25(30)28(24)15-16-8-10-18(11-9-16)26(31)32/h3-14H,2,15H2,1H3,(H,31,32)/p-1
InChIKeyITAZALHTZBIKDO-UHFFFAOYSA-M
XLogP4.33
TPSA79.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoate?
The IUPAC name of 4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoate (CID 44629616) is 4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoate.
What is the SMILES notation for 4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoate?
The canonical SMILES for 4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoate is CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoate?
The InChIKey is ITAZALHTZBIKDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H20ClNO4/c1-2-22(29)24-23(17-6-4-3-5-7-17)21-14-19(27)12-13-20(21)25(30)28(24)15-16-8-10-18(11-9-16)26(31)32/h3-14H,2,15H2,1H3,(H,31,32)/p-1.
What are the key properties of 4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoate?
4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoate has a molecular weight of 444.89 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoate is sourced from PubChem (CID 44629616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).