5-[(4-chlorophenyl)methoxy]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyran-4-one

C22H18ClNO4 — CID 42227041

IUPAC5-[(4-chlorophenyl)methoxy]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyran-4-one
SMILESO=C(c1cc(=O)c(OCc2ccc(Cl)cc2)co1)N1CCc2ccccc2C1
InChIInChI=1S/C22H18ClNO4/c23-18-7-5-15(6-8-18)13-27-21-14-28-20(11-19(21)25)22(26)24-10-9-16-3-1-2-4-17(16)12-24/h1-8,11,14H,9-10,12-13H2
InChIKeyDBXFGQISMNUFDR-UHFFFAOYSA-N
MW395.84 g/mol
LogP4.07
Rot. Bonds4

About 5-[(4-chlorophenyl)methoxy]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyran-4-one

5-[(4-chlorophenyl)methoxy]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyran-4-one (PubChem CID 42227041) has the molecular formula C22H18ClNO4 and a molecular weight of 395.84 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methoxy]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyran-4-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methoxy]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyran-4-one
PubChem CID42227041
Molecular FormulaC22H18ClNO4
Molecular Weight395.84 g/mol
Exact Mass395.09
IUPAC Name5-[(4-chlorophenyl)methoxy]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyran-4-one
SMILESO=C(c1cc(=O)c(OCc2ccc(Cl)cc2)co1)N1CCc2ccccc2C1
InChIInChI=1S/C22H18ClNO4/c23-18-7-5-15(6-8-18)13-27-21-14-28-20(11-19(21)25)22(26)24-10-9-16-3-1-2-4-17(16)12-24/h1-8,11,14H,9-10,12-13H2
InChIKeyDBXFGQISMNUFDR-UHFFFAOYSA-N
XLogP4.07
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-acetylpiperazine-1-carbonyl)-5-[(4-chlorophenyl)methoxy]pyran-4-one
CID 42227134
2-(azepane-1-carbonyl)-5-phenylmethoxypyran-4-one
CID 42226882
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-5-phenylmethoxypyridin-4-one
CID 42440770
3,4-dihydro-1H-isoquinolin-2-yl-(4-methylfuran-2-yl)methanone
CID 110852371
4-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-2-fluoro-N-methylbenzamide
CID 135152379
[3-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 8815270
(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126283042
[2-[(4-chlorophenyl)methoxy]phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 18205239
3,4-dihydro-1H-isoquinolin-2-yl-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone
CID 1084331
2-(chloromethyl)-5-[(4-chlorophenyl)methoxy]pyran-4-one
CID 82063981
(5-chloro-1-benzofuran-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 27659688
methyl 5-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate
CID 7292989

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methoxy]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyran-4-one?
The IUPAC name of 5-[(4-chlorophenyl)methoxy]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyran-4-one (CID 42227041) is 5-[(4-chlorophenyl)methoxy]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyran-4-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methoxy]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyran-4-one?
The canonical SMILES for 5-[(4-chlorophenyl)methoxy]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyran-4-one is O=C(c1cc(=O)c(OCc2ccc(Cl)cc2)co1)N1CCc2ccccc2C1.
What is the InChIKey of 5-[(4-chlorophenyl)methoxy]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyran-4-one?
The InChIKey is DBXFGQISMNUFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO4/c23-18-7-5-15(6-8-18)13-27-21-14-28-20(11-19(21)25)22(26)24-10-9-16-3-1-2-4-17(16)12-24/h1-8,11,14H,9-10,12-13H2.
What are the key properties of 5-[(4-chlorophenyl)methoxy]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyran-4-one?
5-[(4-chlorophenyl)methoxy]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyran-4-one has a molecular weight of 395.84 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methoxy]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyran-4-one is sourced from PubChem (CID 42227041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).