(2E)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile

C26H25NO3 — CID 90643272

IUPAC(2E)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCOc1cc(/C=C(\C#N)C(=O)C(C)(C)C)ccc1OCc1cccc2ccccc12
InChIInChI=1S/C26H25NO3/c1-26(2,3)25(28)21(16-27)14-18-12-13-23(24(15-18)29-4)30-17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,17H2,1-4H3/b21-14+
InChIKeyATGIUJGFAPAGOC-KGENOOAVSA-N
MW399.49 g/mol
LogP5.95
Rot. Bonds6

About (2E)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile

(2E)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 90643272) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is (2E)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name(2E)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
PubChem CID90643272
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name(2E)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCOc1cc(/C=C(\C#N)C(=O)C(C)(C)C)ccc1OCc1cccc2ccccc12
InChIInChI=1S/C26H25NO3/c1-26(2,3)25(28)21(16-27)14-18-12-13-23(24(15-18)29-4)30-17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,17H2,1-4H3/b21-14+
InChIKeyATGIUJGFAPAGOC-KGENOOAVSA-N
XLogP5.95
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxopentanenitrile
CID 5221453
3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3961593
2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 22682602
(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-(2-fluorophenyl)-3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 124548966
2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 4224032
2-cyano-N-(2,6-dimethylphenyl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide
CID 3134868
(E)-2-cyano-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]prop-2-enamide
CID 171616672
2-[[2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid
CID 3944064
4,4-dimethyl-2-(naphthalen-2-ylmethylidene)-3-oxopentanenitrile
CID 4099815
(E)-3-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 42232065

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of (2E)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 90643272) is (2E)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for (2E)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for (2E)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile is COc1cc(/C=C(\C#N)C(=O)C(C)(C)C)ccc1OCc1cccc2ccccc12.
What is the InChIKey of (2E)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is ATGIUJGFAPAGOC-KGENOOAVSA-N. The full InChI is InChI=1S/C26H25NO3/c1-26(2,3)25(28)21(16-27)14-18-12-13-23(24(15-18)29-4)30-17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,17H2,1-4H3/b21-14+.
What are the key properties of (2E)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
(2E)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 399.49 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 90643272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).