[5-[(4-methoxyphenoxy)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-phenylmethanone

C25H23NO5 — CID 71746401

IUPAC[5-[(4-methoxyphenoxy)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-phenylmethanone
SMILESCOc1ccc(OCC2c3cc4c(cc3CCN2C(=O)c2ccccc2)OCO4)cc1
InChIInChI=1S/C25H23NO5/c1-28-19-7-9-20(10-8-19)29-15-22-21-14-24-23(30-16-31-24)13-18(21)11-12-26(22)25(27)17-5-3-2-4-6-17/h2-10,13-14,22H,11-12,15-16H2,1H3
InChIKeyGBKRSFKDSZQYOZ-UHFFFAOYSA-N
MW417.46 g/mol
LogP4.24
Rot. Bonds5

About [5-[(4-methoxyphenoxy)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-phenylmethanone

[5-[(4-methoxyphenoxy)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-phenylmethanone (PubChem CID 71746401) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is [5-[(4-methoxyphenoxy)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-[(4-methoxyphenoxy)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-phenylmethanone
PubChem CID71746401
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name[5-[(4-methoxyphenoxy)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-phenylmethanone
SMILESCOc1ccc(OCC2c3cc4c(cc3CCN2C(=O)c2ccccc2)OCO4)cc1
InChIInChI=1S/C25H23NO5/c1-28-19-7-9-20(10-8-19)29-15-22-21-14-24-23(30-16-31-24)13-18(21)11-12-26(22)25(27)17-5-3-2-4-6-17/h2-10,13-14,22H,11-12,15-16H2,1H3
InChIKeyGBKRSFKDSZQYOZ-UHFFFAOYSA-N
XLogP4.24
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-methoxyphenoxy)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-phenylmethanone?
The IUPAC name of [5-[(4-methoxyphenoxy)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-phenylmethanone (CID 71746401) is [5-[(4-methoxyphenoxy)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-phenylmethanone.
What is the SMILES notation for [5-[(4-methoxyphenoxy)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-phenylmethanone?
The canonical SMILES for [5-[(4-methoxyphenoxy)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-phenylmethanone is COc1ccc(OCC2c3cc4c(cc3CCN2C(=O)c2ccccc2)OCO4)cc1.
What is the InChIKey of [5-[(4-methoxyphenoxy)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-phenylmethanone?
The InChIKey is GBKRSFKDSZQYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5/c1-28-19-7-9-20(10-8-19)29-15-22-21-14-24-23(30-16-31-24)13-18(21)11-12-26(22)25(27)17-5-3-2-4-6-17/h2-10,13-14,22H,11-12,15-16H2,1H3.
What are the key properties of [5-[(4-methoxyphenoxy)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-phenylmethanone?
[5-[(4-methoxyphenoxy)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-phenylmethanone has a molecular weight of 417.46 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-methoxyphenoxy)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-phenylmethanone is sourced from PubChem (CID 71746401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).