7-(2-methoxy-4-nitrophenoxy)-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one

C26H22N4O5 — CID 118377159

IUPAC7-(2-methoxy-4-nitrophenoxy)-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
SMILESCOc1cc([N+](=O)[O-])ccc1Oc1cccc2c1C(=O)N(Cc1ccc(-c3cnn(C)c3)cc1)C2
InChIInChI=1S/C26H22N4O5/c1-28-15-20(13-27-28)18-8-6-17(7-9-18)14-29-16-19-4-3-5-23(25(19)26(29)31)35-22-11-10-21(30(32)33)12-24(22)34-2/h3-13,15H,14,16H2,1-2H3
InChIKeyOLORWSWBVNWRIW-UHFFFAOYSA-N
MW470.49 g/mol
LogP4.95
Rot. Bonds7

About 7-(2-methoxy-4-nitrophenoxy)-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one

7-(2-methoxy-4-nitrophenoxy)-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 118377159) has the molecular formula C26H22N4O5 and a molecular weight of 470.49 g/mol. Its IUPAC name is 7-(2-methoxy-4-nitrophenoxy)-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-(2-methoxy-4-nitrophenoxy)-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
PubChem CID118377159
Molecular FormulaC26H22N4O5
Molecular Weight470.49 g/mol
Exact Mass470.16
IUPAC Name7-(2-methoxy-4-nitrophenoxy)-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
SMILESCOc1cc([N+](=O)[O-])ccc1Oc1cccc2c1C(=O)N(Cc1ccc(-c3cnn(C)c3)cc1)C2
InChIInChI=1S/C26H22N4O5/c1-28-15-20(13-27-28)18-8-6-17(7-9-18)14-29-16-19-4-3-5-23(25(19)26(29)31)35-22-11-10-21(30(32)33)12-24(22)34-2/h3-13,15H,14,16H2,1-2H3
InChIKeyOLORWSWBVNWRIW-UHFFFAOYSA-N
XLogP4.95
TPSA99.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
CID 90166796
2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one
CID 90166945
2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(3-phenylmethoxypropoxy)-3H-isoindol-1-one
CID 118377450
3-fluoro-2-[[2-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
CID 118376995
7-(1,1-difluoro-2-oxo-2-piperidin-1-ylethoxy)-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
CID 118377371
4-fluoro-3-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile
CID 90166999
3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
CID 118377166
[2-chloro-6-(2-methoxy-4-nitrophenoxy)phenyl]methanamine
CID 62110298
3,5-difluoro-4-[[2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
CID 90166379
2-[[3-(2-methoxyphenoxy)phenyl]methyl]-7-methyl-3H-isoindol-1-one
CID 59512231
[5-(2-methoxy-4-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 62111459
[4-(2-methoxy-4-nitrophenoxy)phenyl]methanamine
CID 62110461

Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxy-4-nitrophenoxy)-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 7-(2-methoxy-4-nitrophenoxy)-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one (CID 118377159) is 7-(2-methoxy-4-nitrophenoxy)-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-(2-methoxy-4-nitrophenoxy)-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 7-(2-methoxy-4-nitrophenoxy)-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one is COc1cc([N+](=O)[O-])ccc1Oc1cccc2c1C(=O)N(Cc1ccc(-c3cnn(C)c3)cc1)C2.
What is the InChIKey of 7-(2-methoxy-4-nitrophenoxy)-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is OLORWSWBVNWRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O5/c1-28-15-20(13-27-28)18-8-6-17(7-9-18)14-29-16-19-4-3-5-23(25(19)26(29)31)35-22-11-10-21(30(32)33)12-24(22)34-2/h3-13,15H,14,16H2,1-2H3.
What are the key properties of 7-(2-methoxy-4-nitrophenoxy)-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one?
7-(2-methoxy-4-nitrophenoxy)-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 470.49 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxy-4-nitrophenoxy)-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 118377159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).