2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile

C19H15N3O4 — CID 23860977

IUPAC2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile
SMILESCCOc1cc(C=C(C#N)C#N)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H15N3O4/c1-2-25-19-10-15(9-16(11-20)12-21)5-8-18(19)26-13-14-3-6-17(7-4-14)22(23)24/h3-10H,2,13H2,1H3
InChIKeyNQPQVJSUFRVDCK-UHFFFAOYSA-N
MW349.35 g/mol
LogP4.00
Rot. Bonds7

About 2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile

2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile (PubChem CID 23860977) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is 2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile
PubChem CID23860977
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Name2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile
SMILESCCOc1cc(C=C(C#N)C#N)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H15N3O4/c1-2-25-19-10-15(9-16(11-20)12-21)5-8-18(19)26-13-14-3-6-17(7-4-14)22(23)24/h3-10H,2,13H2,1H3
InChIKeyNQPQVJSUFRVDCK-UHFFFAOYSA-N
XLogP4.00
TPSA109.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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
(E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enethioamide
CID 6154363
(E)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374705
(E)-3-[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126217083
2-benzoyl-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4036263
2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 5116299
3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 4528039
(E)-3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 966542
3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 4177062
(E)-2-acetamido-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209773
2-[[4-[[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]methoxy]-3-ethoxyphenyl]methylidene]propanedinitrile
CID 50884372
(E)-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549286

Frequently Asked Questions

What is the IUPAC name of 2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile (CID 23860977) is 2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile is CCOc1cc(C=C(C#N)C#N)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile?
The InChIKey is NQPQVJSUFRVDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4/c1-2-25-19-10-15(9-16(11-20)12-21)5-8-18(19)26-13-14-3-6-17(7-4-14)22(23)24/h3-10H,2,13H2,1H3.
What are the key properties of 2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile?
2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile has a molecular weight of 349.35 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 23860977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).