2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile

C22H22N2O5 — CID 4224032

IUPAC2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCOc1cc(C=C(C#N)C(=O)C(C)(C)C)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H22N2O5/c1-22(2,3)21(25)17(13-23)11-16-7-10-19(20(12-16)28-4)29-14-15-5-8-18(9-6-15)24(26)27/h5-12H,14H2,1-4H3
InChIKeyQWPZQEOUEMWROR-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.70
Rot. Bonds7

About 2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile

2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 4224032) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
PubChem CID4224032
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCOc1cc(C=C(C#N)C(=O)C(C)(C)C)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H22N2O5/c1-22(2,3)21(25)17(13-23)11-16-7-10-19(20(12-16)28-4)29-14-15-5-8-18(9-6-15)24(26)27/h5-12H,14H2,1-4H3
InChIKeyQWPZQEOUEMWROR-UHFFFAOYSA-N
XLogP4.70
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile
CID 9185113
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 99881815
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6116921
2-[[4-[16-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-methoxyphenoxy]hexadecoxy]-3-methoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 139830873
(E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enethioamide
CID 6154363
2-benzoyl-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4036263
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 3134933
(NE)-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 6898086
(2E)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 90643272
2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile
CID 23860977
(Z)-3-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N,N-dimethylprop-2-enamide
CID 26479680
methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 3484231

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of 2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 4224032) is 2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for 2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for 2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile is COc1cc(C=C(C#N)C(=O)C(C)(C)C)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is QWPZQEOUEMWROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-22(2,3)21(25)17(13-23)11-16-7-10-19(20(12-16)28-4)29-14-15-5-8-18(9-6-15)24(26)27/h5-12H,14H2,1-4H3.
What are the key properties of 2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 394.43 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 4224032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).